lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc2ccc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cc2c1C
InChIKey: UMBLTIPSKVLGFU-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 450.54, ALogP 2.89, HBA 5, HBD 2, PSA 113.97, QED 0.42
Compound (SMILES): CS(=O)(=O)NC(=O)Cc1ccccc1Oc1ccccc1F
InChIKey: SGDMCGKLCOGZJM-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.35, ALogP 2.24, HBA 4, HBD 1, PSA 72.47, QED 0.92
Compound (SMILES): CC(C(=O)NS(C)(=O)=O)c1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: ZNEWAVGEUAWOBQ-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.29, ALogP 3.92, HBA 4, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): CC(C(=O)NC(C)(C)C)c1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: YUOKWIGKXGRGFG-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 365.3, ALogP 5.76, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1Cl)c1ccccc1
InChIKey: KQRPGAPKPDRHKS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 461.99, ALogP 5.22, HBA 3, HBD 1, PSA 52.65, QED 0.57
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2N)cc1OC
InChIKey: SZDXLKNVUKAHTG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.42, ALogP 3.72, HBA 7, HBD 2, PSA 86.47, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1Cl
InChIKey: OMWNFYWEMXUREB-LLVKDONJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.88, ALogP 3.5, HBA 4, HBD 1, PSA 83.71, QED 0.68
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: MNMRIPXOAVTNOQ-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 408.46, ALogP 1.8, HBA 5, HBD 2, PSA 113.97, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc1
InChIKey: YDRQYGUVONIMTQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 286.29, ALogP 2.71, HBA 4, HBD 1, PSA 73.95, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)NC(c1ccccc1C(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2
InChIKey: DVUIMDDXNVIBOQ-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 426.48, ALogP 6.77, HBA 3, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): CC(C(=O)NCCC[N+](C)(C)C)c1ccccc1Nc1c(Cl)cccc1Cl.[I-]
InChIKey: JKEBMAGXVDRAPC-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.38, ALogP 5.05, HBA 2, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1
InChIKey: VNQCAXFCIDUDLF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 492.02, ALogP 5.23, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Nc3ccccc3)ccc12)C(=O)O
InChIKey: CCTDBXLXFNHDIL-JOCHJYFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 497.6, ALogP 5.09, HBA 5, HBD 4, PSA 124.6, QED 0.28
Compound (SMILES): O=C(O)c1cc(N(Cc2ccoc2)Cc2ccoc2)[nH]n1
InChIKey: WEOFJSCZILSXTN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.27, ALogP 2.5, HBA 5, HBD 2, PSA 95.5, QED 0.72
Compound (SMILES): O=c1[nH]c2cc(-c3cccs3)nn2c2ccccc12
InChIKey: QUSNKXLHGMLKDK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 267.31, ALogP 2.9, HBA 4, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): O=c1[nH]c2cc(-c3ccco3)nn2c2ccccc12
InChIKey: JMZXBIGROAXVNB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 251.25, ALogP 2.44, HBA 4, HBD 1, PSA 63.3, QED 0.56
Compound (SMILES): CC(C(=O)O)c1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: QKZXQNPQDHXWTI-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 310.18, ALogP 4.93, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3.Cl
InChIKey: HEHIGVHKQZLNMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.83, ALogP 5.06, HBA 4, HBD 0, PSA 48.42, QED 0.61
Compound (SMILES): CN(CCCn1c(=O)oc2ccccc21)Cc1ccccc1Cl
InChIKey: OJIIARMDYGJHTL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 2492 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.81, ALogP 3.77, HBA 4, HBD 0, PSA 38.38, QED 0.69
Compound (SMILES): COc1cc(F)c(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c(F)c1
InChIKey: OXWIKLOAFBPQIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.31, ALogP 3.37, HBA 4, HBD 1, PSA 79.26, QED 0.32
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2sc3ccccc3c2c1)C(=O)O
InChIKey: BWJNOHKLFBLHOO-MRXNPFEDSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 363.46, ALogP 3.44, HBA 4, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2sc3ccccc3c2c1)C(=O)O
InChIKey: BWJNOHKLFBLHOO-INIZCTEOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 363.46, ALogP 3.44, HBA 4, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): O=C(O)c1cc(N(Cc2ccsc2)Cc2cccs2)[nH]n1
InChIKey: AHGROBOIZXOOSW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 319.41, ALogP 3.44, HBA 5, HBD 2, PSA 69.22, QED 0.73
Compound (SMILES): O=C(O)c1cc(N(Cc2ccoc2)Cc2ccsc2)[nH]n1
InChIKey: UOIQIHPUCQAKAU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.34, ALogP 2.97, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: IXJJOFFFTXGHHC-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2
Measurement: EC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 456.34, ALogP 4.11, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): CCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: MSCSERRKBGIMGH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 406.49, ALogP 5.76, HBA 5, HBD 0, PSA 52.83, QED 0.36
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: ZTFCHNCSBHFPIV-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 442.31, ALogP 3.55, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CCC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: PPOLUASKGNFIRB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 456.34, ALogP 3.94, HBA 5, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: CSNXTSWTBUEIJB-PXJYGDGDSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 626.52, ALogP -3.07, HBA 17, HBD 11, PSA 289.66, QED 0.12
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CCCCC2)c(=O)[nH]c1=O
InChIKey: VPBUGZZBDWMXJM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 368.48, ALogP 3.53, HBA 4, HBD 1, PSA 71.93, QED 0.82
Compound (SMILES): NC(N)=NCCCOc1ccc(CNc2nc3ccc(Oc4ccccc4)cc3s2)cc1
InChIKey: MUUCYPTYMLYWFJ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat neuronal Cav2.2 channel
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 447.56, ALogP 4.74, HBA 6, HBD 3, PSA 107.78, QED 0.18
Compound (SMILES): O=C(c1ccccc1[N+](=O)[O-])n1ccc2ncccc21
InChIKey: ILDXEIAMLWHUKG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 267.24, ALogP 2.63, HBA 5, HBD 0, PSA 78.03, QED 0.53
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccccc2)c1
InChIKey: GIHIMWKXGZBYFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 364.45, ALogP 4.12, HBA 4, HBD 1, PSA 64.09, QED 0.74
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: LHJSBTOSBYRXRM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.43, ALogP 3, HBA 4, HBD 1, PSA 71.93, QED 0.71
Compound (SMILES): NCCCOc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: BVXHLIBKMVFVLF-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat neuronal Cav2.2 channel
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 348.45, ALogP 4.82, HBA 4, HBD 2, PSA 56.51, QED 0.54
Compound (SMILES): c1cc(Cn2ccc3ncc(N4CCNCC4)cc32)c2nonc2c1
InChIKey: GUJSFBBBLLQSHV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 334.38, ALogP 2.03, HBA 7, HBD 1, PSA 72.01, QED 0.62
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: VKUBNZAXDYKMDG-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 381.41, ALogP 2.93, HBA 5, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2=CCCC2)c(=O)[nH]c1=O
InChIKey: OGCZUZGYQICZQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 352.43, ALogP 3.06, HBA 4, HBD 1, PSA 71.93, QED 0.66
Compound (SMILES): CC(C)(C)NC[C@@H](O)c1ccc(OB(O)O)c(CO)c1
InChIKey: AXCRPUQPHZRZNF-LLVKDONJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in Hartley guinea pig tracheal ring assessed as bronchorelaxation activity against histamine-induced contraction
Measurement: EC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 283.13
Compound (SMILES): C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
InChIKey: UCDVIBNDYLUWFP-MJTHGBBVSA-N
Target: Platelet glycoprotein VI (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCN6
Assay: Antagonist activity at GP6 in human platelet assessed as reduction in collagen-induced platelet-aggregation preincubated for 10 mins followed by collagen stimulation by aggregometry
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 332.44, ALogP 2.28, HBA 4, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIKey: GVPDABAMJMXFEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 356.49, ALogP 3.83, HBA 4, HBD 1, PSA 54.86, QED 0.65
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(OC)c(OC)c3)c2=O)c1
InChIKey: AIJUIYMBFKWGDS-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 423.47, ALogP 2.81, HBA 7, HBD 1, PSA 91.68, QED 0.6
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)c1
InChIKey: NNOUZGSAIXPSHH-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 431.41, ALogP 3.81, HBA 5, HBD 1, PSA 73.22, QED 0.64
Compound (SMILES): Cc1ccc(CNC(=O)Oc2ccc(C3=NCCS3)cc2)cc1
InChIKey: YWRHXFJULPYUKL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 326.42, ALogP 3.78, HBA 4, HBD 1, PSA 50.69, QED 0.93
Compound (SMILES): Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CCC2CCCC2)c1
InChIKey: BRCFTKKRFRAODV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 386.56, ALogP 5.01, HBA 4, HBD 1, PSA 54.86, QED 0.71
Compound (SMILES): O=C(Nc1nc(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cs1)c1ccc(Cl)s1
InChIKey: AUIIGMITYOISJV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 482.03, ALogP 2.42, HBA 7, HBD 1, PSA 85.85, QED 0.68
Compound (SMILES): O=C(NC1CCCC1)Oc1ccc(C2=NCCO2)cc1
InChIKey: SAYBKFABPXLSRX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 274.32, ALogP 2.49, HBA 4, HBD 1, PSA 59.92, QED 0.92
Compound (SMILES): OC(CO/N=C(\Cl)c1nc2ccccc2o1)CN1CCCCC1
InChIKey: GRYMUFJZFUQPJW-CYVLTUHYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 337.81, ALogP 2.59, HBA 6, HBD 1, PSA 71.09, QED 0.65
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CCC2CCCC2)c1
InChIKey: VLMFZDMYBOXYJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 382.5, ALogP 4.09, HBA 4, HBD 1, PSA 71.93, QED 0.77
Compound (SMILES): CN1CCC(N2CCN(C(=O)Cn3ccc(NC(=O)c4ccc(Cl)s4)n3)CC2)CC1
InChIKey: FODZBIQMIDXVAY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 451, ALogP 2.09, HBA 7, HBD 1, PSA 73.71, QED 0.75
Compound (SMILES): O=C(Cn1ccc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: POYDZZCFUWXUIM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.9, ALogP 3.78, HBA 7, HBD 2, PSA 98.02, QED 0.45
Compound (SMILES): CCCCNC(=O)Oc1ccc(-c2csnn2)cc1
InChIKey: XVFSPFDRDOHQIV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 277.35, ALogP 3.09, HBA 5, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(-c2csnn2)cc1
InChIKey: KWDYSOZHSAWBCY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 305.4, ALogP 3.87, HBA 5, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): CCCCCCCCCCCCNC(=O)Oc1ccc(-c2csnn2)cc1
InChIKey: GEIAMKWXBDGPKE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.57, ALogP 6.21, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): OC(CO/N=C(\Cl)c1nc2ccccc2s1)CN1CCCC1
InChIKey: LHHPPGVPAOQVTK-JXAWBTAJSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 339.85, ALogP 2.67, HBA 6, HBD 1, PSA 57.95, QED 0.65
Compound (SMILES): OC(CO/N=C(\Cl)c1nc2ccccc2o1)CN1CCCC(F)C1
InChIKey: PEADCECXVCYSMK-HKWRFOASSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 355.8, ALogP 2.54, HBA 6, HBD 1, PSA 71.09, QED 0.64
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@@](O)(C(=O)O)[C@H](O)C3
InChIKey: HBMVUALJSJNKQX-BZQUYTCOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.43, ALogP 1.98, HBA 7, HBD 4, PSA 133.79, QED 0.29
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CCC2=CCCC2)c(=O)[nH]c1=O
InChIKey: XTNVKUFMUZHZQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 354.45, ALogP 4.01, HBA 4, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): CC(=O)c1cc(/C=C/C(=O)NO)n(C)c1
InChIKey: OISIBCCKGAJXLP-ONEGZZNKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 208.22, ALogP 0.75, HBA 4, HBD 2, PSA 71.33, QED 0.33
Compound (SMILES): CO[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1
InChIKey: BOCLXHFYRGMFSC-ROUUACIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.97, ALogP 2.76, HBA 7, HBD 2, PSA 92.67, QED 0.52
Compound (SMILES): Cn1c(C2=CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: SSIZXVUYAOUIQY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 518.64, ALogP 3.49, HBA 8, HBD 1, PSA 87.78, QED 0.51
Compound (SMILES): CCc1ccccc1Oc1cnc(-c2nnc(C)n2-c2ccc(OC)nc2)cn1
InChIKey: BRALWNLHOJVISW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta-lactamase assay
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 388.43, ALogP 3.79, HBA 8, HBD 0, PSA 87.84, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1
InChIKey: KGPYBLOBHQLIET-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His/TEV-tagged SARS-CoV-2 papain-like protease nsp3 (746 to 1060 residues) expressed in Escherichia coli BL21 (DE3) using (Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate measured for 3 mins by multilabel plate reader method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.43, ALogP 4.6, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CCC2CC=CC2)c(=O)[nH]c1=O
InChIKey: LKEKFTNJMBBARO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 370.52, ALogP 4.22, HBA 4, HBD 1, PSA 54.86, QED 0.61
Compound (SMILES): CCCCNC(=O)Oc1cccc(-c2csnn2)c1
InChIKey: XPGOOWSRJMRHQG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 277.35, ALogP 3.09, HBA 5, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NS(=O)(=O)c1ccccc1)C(C)C)C(N)=O
InChIKey: CVCHSLFBXKEEMU-DNIALAAWSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of human GSTA1-1 expressed in Escherichia coli BL21 (DE3) by 1-chloro-2,4-dinitrobenzene competitive assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1812.07
Compound (SMILES): OC(CO/N=C(\Cl)c1nc2ccc(F)cc2o1)CN1CCCCC1
InChIKey: BATCUDFKKWTAKE-HKWRFOASSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 355.8, ALogP 2.73, HBA 6, HBD 1, PSA 71.09, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)c2c[nH]c3ncccc23)c1
InChIKey: OGGGLQTULLADHQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.3, ALogP 2.3, HBA 5, HBD 1, PSA 105.96, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)c1c[nH]c2ncccc12
InChIKey: RNFQRXIUIIHFOL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 303.3, ALogP 2.3, HBA 5, HBD 1, PSA 105.96, QED 0.59
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2cncn2)CC1
InChIKey: AGJNHDXJGSWJRI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1c(O)noc1C1CCN(C(=O)NC2CC2c2ccccc2)CC1
InChIKey: GQPZWGHDZGLONB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.41, ALogP 3.13, HBA 4, HBD 2, PSA 78.6, QED 0.9
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CC2CCC2)c(=O)[nH]c1=O
InChIKey: RQLJMFJBLWRMIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.48, ALogP 3.67, HBA 4, HBD 1, PSA 54.86, QED 0.84
Compound (SMILES): S=c1[nH]c(=S)c2c(Cc3nn4c(COc5ccc(Cl)cc5)nnc4s3)n[nH]c2[nH]1
InChIKey: XRSQDHGAKCVALI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 462.97, ALogP 4, HBA 9, HBD 3, PSA 112.57, QED 0.34
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: SJIHFYQHTFWHTM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 361.45, ALogP 4.27, HBA 3, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): Sc1nn2c(COc3ccc(Cl)cc3)nnc2s1
InChIKey: HWOAQZBIJPMRLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 298.78, ALogP 2.71, HBA 7, HBD 1, PSA 52.31, QED 0.76
Compound (SMILES): CSc1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: GCKMJAVBEKTJOI-XPVPTZRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced transcription after 16 hrs by glucocorticoid response element-driven luciferase reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.58, ALogP 6.82, HBA 4, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]21C
InChIKey: MRKKLHPKGXOABR-UJTNNZJDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced transcription after 16 hrs by glucocorticoid response element-driven luciferase reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.53, ALogP 4.54, HBA 4, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): O=S(=O)(c1cccc2nonc12)n1ccc2ncc(N3CCNCC3)cc21
InChIKey: ALSKTUUSXXIMPF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 384.42, ALogP 1.22, HBA 9, HBD 1, PSA 106.15, QED 0.56
Compound (SMILES): O=S(=O)(c1cccc2nonc12)n1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21
InChIKey: JEGPFJOMJNNNAL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 449.5, ALogP 2.6, HBA 10, HBD 1, PSA 120.73, QED 0.44
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CCCC2)c(=O)[nH]c1=O
InChIKey: PEXQXFKPBORMLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 354.45, ALogP 3.14, HBA 4, HBD 1, PSA 71.93, QED 0.84
Compound (SMILES): COc1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: QHIXHFRNTAVAPK-YZKFEUJJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced transcription after 16 hrs by glucocorticoid response element-driven luciferase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 494.63, ALogP 5.96, HBA 4, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): CC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1
InChIKey: MGYBOXKIBLAENN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.46, ALogP 1.48, HBA 9, HBD 0, PSA 114.43, QED 0.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: JZJJYUZXSSJSRW-BNGVKBMASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Antagonist activity at vasopressin V1a receptor in phenoxybenzamine-treated Wistar rat uterus assessed as inhibition of vasopressin-induced arterial vasopressor activity treated 1 min prior to vasopressin challenge
Measurement: Kd > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1100.34
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: FOJGGWIJRFOXIF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.39, ALogP 4.56, HBA 5, HBD 1, PSA 84.15, QED 0.68
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CC2CCCCC2)c(=O)[nH]c1=O
InChIKey: DXEHAYVNEFZGRQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.53, ALogP 4.45, HBA 4, HBD 1, PSA 54.86, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cccnc1)Cc1ccccc1F
InChIKey: SUOPSKUNEUIZLU-MSOLQXFVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 384.45, ALogP 1.9, HBA 4, HBD 2, PSA 88.32, QED 0.76
Compound (SMILES): CCCN1CCc2cc(C)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: JZXWBVKTJLIXBI-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2short receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 309.41, ALogP 3.94, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cccc(Cl)c1
InChIKey: BVXFRYOYMGWVSD-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 478.01, ALogP 2.42, HBA 5, HBD 2, PSA 109.57, QED 0.61
Compound (SMILES): CN(C)c1cccc(NC(=O)Nc2cccc(OCCCN3CCOCC3)c2)c1
InChIKey: RPLZDPSMOXZJNK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.51, ALogP 3.5, HBA 5, HBD 2, PSA 66.07, QED 0.67
Compound (SMILES): Cn1cnc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)n1
InChIKey: NBJWZVPLWARKGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.47, ALogP 0.9, HBA 9, HBD 2, PSA 118.17, QED 0.6
Compound (SMILES): CCCN1CCc2cc(-c3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: KUBBPURRDHRXFJ-ZMBIFBSDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2short receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.48, ALogP 5.3, HBA 3, HBD 2, PSA 43.7, QED 0.61
Compound (SMILES): N#Cc1cc(N2CCN(CCN3Cc4ccccc4C3)C2=O)ccc1F
InChIKey: DGTBKKBZRIVWMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.4, ALogP 2.96, HBA 3, HBD 0, PSA 50.58, QED 0.85
Compound (SMILES): COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIKey: KRVMUJILUZQWCW-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 436.51, ALogP 3.62, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O
InChIKey: WGHKJYWENWLOMY-XVNBXDOJSA-N
Target: Alpha-glucosidase MAL62 (SINGLE PROTEIN), Saccharomyces cerevisiae
UniProt: P07265
Assay: Inhibition of yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 min before substrate addition and measured after 10 min by spectrophotometry
Measurement: IC50 = 99800 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 2.96, HBA 4, HBD 4, PSA 94.58, QED 0.51
Compound (SMILES): CC(C)Oc1cccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)c1
InChIKey: ZDHMHTKEGJLXMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 365.48, ALogP 3.73, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIKey: WUJPOLIUEWWSHN-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 464.57, ALogP 4.4, HBA 6, HBD 3, PSA 121.8, QED 0.48
Compound (SMILES): Cc1nc2cc(N3CCN(CCN4Cc5ccccc5C4)C3=O)ccc2s1
InChIKey: REQVSEMEKZOXFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.5, ALogP 3.86, HBA 4, HBD 0, PSA 39.68, QED 0.69
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc2occc2c1
InChIKey: HHTPKGOFGTYZBP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 3.69, HBA 3, HBD 0, PSA 39.93, QED 0.72
Compound (SMILES): NCC1CN(c2c(Br)cnc3[nH]ncc23)CCO1
InChIKey: BJUBFXSKTBULRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as CDC25C peptide phosphorylation by DELFIA assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 312.17, ALogP 0.88, HBA 5, HBD 2, PSA 80.06, QED 0.86
Compound (SMILES): O=C(NCc1ccccc1)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: XMHZFVYQHIEQKB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 342.87, ALogP 3.87, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1cc(O)c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C
InChIKey: KXEZMFMTEVLUPQ-ZFDPJTLLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 280.32, ALogP 2.58, HBA 4, HBD 3, PSA 86.99, QED 0.7
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: BWXAKTZKPBHCRM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.5, ALogP 4.44, HBA 6, HBD 2, PSA 74.69, QED 0.51
Compound (SMILES): CCNc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: HYWPCURCNVJWBD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 465.5, ALogP 4.81, HBA 6, HBD 3, PSA 83.48, QED 0.42
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(N3CCOC3=O)ccc12)C(=O)O
InChIKey: PKQOURGVZCVPOK-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 432.45, ALogP 2.93, HBA 6, HBD 2, PSA 126.15, QED 0.61
Compound (SMILES): O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(I)c1
InChIKey: XZXRXUCWJOQZBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 467.27, ALogP 3.81, HBA 2, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1
InChIKey: SSUVWUOZFMGYCN-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 445.44, ALogP 2.84, HBA 4, HBD 1, PSA 83.71, QED 0.73
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@H]2CC[C@H]1CC(C1CCCCN1)C2
InChIKey: SKXWCOZMJNQGQP-QHEXFSSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 429.44, ALogP 6.47, HBA 2, HBD 1, PSA 15.27, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCNC(=O)C2)cc1Cl
InChIKey: QIRAVZASNFYVJM-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 534.96, ALogP 3.33, HBA 5, HBD 1, PSA 72.96, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OC(C)(C)C)cc1Cl
InChIKey: DQDJMXFLLBJPQA-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.97, ALogP 5.57, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc12
InChIKey: KRVMUJILUZQWCW-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 1353 nM (pChEMBL 5.869999885559082)
Descriptors: MW 436.51, ALogP 3.62, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): O=C(O)c1cc(N(Cc2cccs2)Cc2cccs2)[nH]n1
InChIKey: CRPAOVLVWKPDPW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 3.44, HBA 5, HBD 2, PSA 69.22, QED 0.73
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1)CC3=O)C=CC(C)(C)O2
InChIKey: PDTJZCUQXSFLDW-FQEVSTJZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 84100 nM (pChEMBL 4.079999923706055)
Descriptors: MW 406.48, ALogP 5.5, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)sc1ccc(NS(C)(=O)=O)cc12)C(=O)O
InChIKey: KNBKYJWSHYOTTH-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 456.57, ALogP 2.81, HBA 6, HBD 3, PSA 129.64, QED 0.5
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(Cl)c1
InChIKey: TZQRQWWAQZCVET-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 341.84, ALogP 3.6, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): c1ccc2nc(COc3ccc(-c4n[nH]cc4-c4ccncc4)cc3)ccc2c1
InChIKey: VRWJZGHUCOFGPZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 0.423 nM (pChEMBL 9.369999885559082)
Descriptors: MW 378.44, ALogP 5.27, HBA 4, HBD 1, PSA 63.69, QED 0.45