lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccccc1-n1cnc2ccccc21
InChIKey: CVPOWJXYMCMMPD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): O=Cc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: CVLRLLPCDQDBIQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.25, ALogP 2.84, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): Nc1ccc(-n2cnc3ccccc32)cc1
InChIKey: DWYMPMWWYZEKLQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 43.84, QED 0.63
Compound (SMILES): NC1(C(=O)O)CCc2ccc(N(CCCl)CCCl)cc2C1
InChIKey: YHWFDBWKAOPRRT-UHFFFAOYSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63016
Assay: Binding affinity to LAT1 in rat brain
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.24, ALogP 2.24, HBA 3, HBD 2, PSA 66.56, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCOS(N)(=O)=O
InChIKey: LWZFOZFBJBTTFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 293.47, ALogP 3.91, HBA 3, HBD 1, PSA 69.39, QED 0.49
Compound (SMILES): CCCCCCCCCCCCOS(N)(=O)=O
InChIKey: OVRAJXDKACOAAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 265.42, ALogP 3.13, HBA 3, HBD 1, PSA 69.39, QED 0.55
Compound (SMILES): CCCCCCCCCCCOS(N)(=O)=O
InChIKey: FAIOZMGDFBHCOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 251.39, ALogP 2.74, HBA 3, HBD 1, PSA 69.39, QED 0.57
Compound (SMILES): Cn1c2ccccc2c2c(Nc3cccc(Br)c3)ncnc21
InChIKey: CNNGEQBPRIKBIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 cells
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 353.22, ALogP 4.63, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): Brc1cccc(Nc2[nH]cnc3nc4ccccc4c2-3)c1
InChIKey: MHRKNNUUCCNFPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.2, ALogP 4.57, HBA 3, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): NS(=O)(=O)OCc1ccccc1
InChIKey: LHKKUYDIFGSCGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 187.22, ALogP 0.41, HBA 3, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): COc1cccc(-n2cnc3ccccc32)c1
InChIKey: GJRZGOJCEUSPLX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Cc1cccc(-n2cnc3ccccc32)c1
InChIKey: RRLPVSYEGFKJMO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): COc1ccccc1-n1cnc2ccccc21
InChIKey: DAJCNEVROANJPB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cccc2ncn(-c3ccccc3)c12
InChIKey: CZLYARMVYSWJEL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.23, ALogP 2.93, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): NC(=O)c1cccc2ncn(-c3ccccc3)c12
InChIKey: IUUYTHLDDLGBKV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.26, ALogP 2.12, HBA 3, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CCN(CC)c1nc2scc(C(C)C)c2c(=O)o1
InChIKey: RYCIORVNRWSZRJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 266.37, ALogP 3.22, HBA 5, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): CCN(CC)c1nc2scc(C)c2c(=O)o1
InChIKey: GDEMQONFUDCKJA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity AChE from Electrophorus electricus using ATCh substrate and DTNB by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.31, ALogP 2.4, HBA 5, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): N#Cc1ccc(-n2cnc3ccccc32)cc1
InChIKey: XAQRIJONSMHWCJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.25, ALogP 2.9, HBA 3, HBD 0, PSA 41.61, QED 0.63
Compound (SMILES): CC(=O)c1ccc(-n2cnc3ccccc32)cc1
InChIKey: QUJQOWRVTLABIP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.27, ALogP 3.23, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): Cc1cc(Cl)cc2c(C(=O)OCc3ccc(Cl)c(Cl)c3)cc(-c3ccc(Br)cc3)nc12
InChIKey: VNPWROBHJGLIMQ-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.65, ALogP 8.29, HBA 3, HBD 0, PSA 39.19, QED 0.25
Compound (SMILES): Cc1cc(Cl)cc2c(C(=O)OCc3ccc(-c4ccccc4)cc3)cc(-c3ccc(Br)cc3)nc12
InChIKey: NJLFIHLPSYNLGF-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 542.86, ALogP 8.65, HBA 3, HBD 0, PSA 39.19, QED 0.21
Compound (SMILES): Nc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: RPESUAWYAQFNSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]5-HT (2 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.4, ALogP 3.65, HBA 3, HBD 1, PSA 32.5, QED 0.86
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccc(Br)cc2)nc2c(C)cc(Cl)cc12
InChIKey: GPPJAYKTCZLBKF-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.84, ALogP 6.14, HBA 4, HBD 1, PSA 68.29, QED 0.3
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): O=C(CCC(Oc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)C1CCN(c2ccc(F)cc2)CC1
InChIKey: CKKSTBUHZHMYFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 480.51, ALogP 6.26, HBA 5, HBD 0, PSA 72.68, QED 0.27
Compound (SMILES): O=C(c1c[nH]cn1)C1CCNCC1
InChIKey: VREWEZFRKMWHEA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 179.22, ALogP 0.59, HBA 3, HBD 2, PSA 57.78, QED 0.65
Compound (SMILES): Oc1cccc2ncn(-c3ccccc3)c12
InChIKey: TUOGHCCYCCTPLE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): Clc1ccc(CCNc2ncnc3ccc(Cl)cc23)cc1
InChIKey: AOWWUEORXDGINB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.21, ALogP 4.59, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COC(=O)CN1C2CCC1C(C(=O)OC)C(c1ccc(I)cc1)C2
InChIKey: LHGWXWFENXILDS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 443.28, ALogP 2.57, HBA 5, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-n2cnc3ccccc32)cc1
InChIKey: LVTAQCOHWAZNAV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.25, ALogP 2.72, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): Clc1ccc(-n2cnc3ccccc32)cc1
InChIKey: GPZLBJNZLMPUML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 228.68, ALogP 3.68, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CC(OC)OC
InChIKey: CNNOGXRSIJEFTP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 459.32, ALogP 3.02, HBA 5, HBD 0, PSA 48, QED 0.37
Compound (SMILES): Nc1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1
InChIKey: MEIUULSQALVLOO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 371.26, ALogP 4.93, HBA 5, HBD 2, PSA 63.83, QED 0.49
Compound (SMILES): CCN(CC)C(=O)N1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1
InChIKey: UUQSQBSNEVDIFN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 581.17, ALogP 4.54, HBA 8, HBD 2, PSA 100.96, QED 0.32
Compound (SMILES): CC(C)OS(N)(=O)=O
InChIKey: ULCGRQKYGXIIIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 139.18, ALogP -0.39, HBA 3, HBD 1, PSA 69.39, QED 0.57
Compound (SMILES): CN1CCN(c2nc(NCCCc3ccccc3)nc(N3CCc4cc(O)ccc4C3)n2)CC1
InChIKey: SSHYTECLYJIPLP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.6, ALogP 2.94, HBA 8, HBD 2, PSA 80.65, QED 0.52
Compound (SMILES): CCOS(N)(=O)=O
InChIKey: BGGQCYYULFFRLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 125.15, ALogP -0.77, HBA 3, HBD 1, PSA 69.39, QED 0.53
Compound (SMILES): FC(F)(F)c1ccccc1OC(CCN1CCc2ccccc2C1)c1ccccc1
InChIKey: DWWWVXHEZBGWOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.47, ALogP 6.27, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): FC(F)(F)c1ccccc1OC(CCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1
InChIKey: POQLKHGYYNFQPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 497.59, ALogP 6.65, HBA 5, HBD 0, PSA 28.6, QED 0.29
Compound (SMILES): Nc1ccc(OC(CCC(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: PNHURRRAFAMIEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 450.53, ALogP 5.93, HBA 4, HBD 1, PSA 55.56, QED 0.43
Compound (SMILES): CC(C)OC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: XYFHUOSUAQXPEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in HIV-1 mutant resistant to TIBO(L100I) strain
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.8, ALogP 2.53, HBA 6, HBD 1, PSA 91.39, QED 0.68
Compound (SMILES): CC1(c2cccc(O)c2)CCCN(CCc2ccccc2)C1
InChIKey: QAJCKAPTERIRDY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor affinity against the Opioid receptor delta 1 by using the curve-fitting program LIGAND
Measurement: Kd = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 295.43, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)co2)cc1)c1cccnc1
InChIKey: SAKWDHBZKHMQPN-AZDWBHJSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 104.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 507.59, ALogP 6.1, HBA 5, HBD 2, PSA 105.32, QED 0.24
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: LHGGYEWCVWOGFX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1ccnc1
InChIKey: LBIOYXLVKZXBHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.84, ALogP 4.45, HBA 7, HBD 1, PSA 74.09, QED 0.48
Compound (SMILES): CNCCc1c[nH]c2ccc(C(C)(C)C)cc12
InChIKey: BEPGJIBRVXQULF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 230.35, ALogP 3.23, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
InChIKey: AMKVXSZCKVJAGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 335.47, ALogP 2.07, HBA 3, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(O)c2)n1
InChIKey: GDVVTVMDKSDQLG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 448.5, ALogP 3.45, HBA 6, HBD 3, PSA 127.31, QED 0.43
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNC(=O)COC(C)=O
InChIKey: DWXJVUKDOLXSRK-ZKWNWVNESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.58, ALogP 5.81, HBA 3, HBD 1, PSA 55.4, QED 0.19
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccncc1
InChIKey: GKGQZMWDXTVJQI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 410.84, ALogP 5.15, HBA 6, HBD 1, PSA 69.16, QED 0.47
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: JTVILUUAQWQWBK-IYARVYRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 405.55, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1
InChIKey: XPSQPHWEGNHMSK-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 243.31, ALogP 1.34, HBA 2, HBD 3, PSA 70.91, QED 0.74
Compound (SMILES): O=C1CCN(Cc2ccccc2)CC1Cc1c[nH]c2ccccc12
InChIKey: YDRMUTOHCRZGCL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards CCK-A receptor in rat pancreas using [125I]Bolton-Hunter CCK-8 as radioligand; Value ranges from 12-20 uM
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.42, ALogP 3.8, HBA 2, HBD 1, PSA 36.1, QED 0.79
Compound (SMILES): C[C@H]1CN(Cc2ccccc2)CCN1C(c1ccc(C(C)(C)C)cc1)c1cccc(O)c1
InChIKey: AHXMJVFHPCQZOY-XYXHBKGXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity using electrically induced smooth muscle contraction of mouse vas deferens.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.62, ALogP 5.99, HBA 3, HBD 1, PSA 26.71, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: RQBJCPKLQFRGBI-MNNMKWMVSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 513.56, ALogP 3.39, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C)(c3ccccc3)CC2)=C(C)N1
InChIKey: GUAVMGVSYJRNOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 531.66, ALogP 3.87, HBA 6, HBD 3, PSA 130.6, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: HGNGRWBMZSEYMD-TXEYEHERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 using rat brain membranes
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 504.72, ALogP 7.21, HBA 3, HBD 1, PSA 26.71, QED 0.29
Compound (SMILES): CCCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: SMOKWPAQTJHXEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in HIV-1 mutant resistant to TIBO(L100I) strain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.8, ALogP 2.53, HBA 6, HBD 1, PSA 91.39, QED 0.67
Compound (SMILES): Nc1nc(C2CCNC(=O)c3[nH]c(Br)c(Br)c32)c[nH]1
InChIKey: MRMGABUTBNWSLA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.05, ALogP 2.11, HBA 3, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1
InChIKey: ORADRWKXLYIOGS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.88, ALogP 5.82, HBA 6, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)cc3F)c2cc1OC
InChIKey: WTKCXIAUFZSYSE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 317.3, ALogP 3.67, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CCC1C2C(=O)c3ccc(O)cc3C1(C)CCN2CC1CC1
InChIKey: DPCMDSRBULNETE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity against the Opioid receptor delta 1
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C(=O)OCCO)(c3ccccc3)CC2)=C(C)N1
InChIKey: OSZRVROELVKVLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 605.69, ALogP 2.39, HBA 9, HBD 4, PSA 177.13, QED 0.12
Compound (SMILES): CCCOc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: DRXDVBBFZVLKSJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity scale was evaluated and found to be highly active against MAC Dihydrofolate reductase
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 368.44, ALogP 2.91, HBA 8, HBD 3, PSA 121.2, QED 0.58
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(F)(F)F
InChIKey: LINXOYYKWBSSSE-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 385.51, ALogP 6.81, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CC
InChIKey: FSBHLSINBYYIIF-PZSIIWHGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1NC=O
InChIKey: UAAYCFMPECWIOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in HIV-1 mutant resistant to TIBO(L100I) strain
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.79, ALogP 2.12, HBA 6, HBD 1, PSA 94.47, QED 0.63
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(CN(C)C)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: ZHIOWBPYEDMEAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 588.75, ALogP 3.68, HBA 7, HBD 3, PSA 119.85, QED 0.21
Compound (SMILES): COc1cccc2c3c(c(C)nc12)CCN3c1ccccc1
InChIKey: JOXFOVKOHKFZNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.37, ALogP 4.25, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCOC(=O)CN(C)C)Cc1ccccc1-4)C(=O)NC3
InChIKey: UHEBDUAFKQHUBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 525.65, ALogP 5.03, HBA 6, HBD 1, PSA 72.8, QED 0.22
Compound (SMILES): N=C(N)Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZCHDVGQXNBBRIN-NQOKDMIQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor was measured using [3H]U-69593
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 433.51, ALogP 1.79, HBA 6, HBD 5, PSA 127.72, QED 0.37
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl
InChIKey: DOQPXTMNIUCOSY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)c1nccs1
InChIKey: FRCXQVKBFTWCHI-PMACEKPBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 456.61, ALogP 2.95, HBA 6, HBD 2, PSA 105.39, QED 0.38
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncccc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UUKFYSADJMUSTK-LMDOGRNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U-69593 (1.2-2.2 nM) to guinea pig brain membranes
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 376.46, ALogP 2.49, HBA 5, HBD 2, PSA 65.82, QED 0.84
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(Br)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: ULFVJHBRVHYWSF-LMDOGRNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor was measured using [3H]U-69593
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 455.35, ALogP 3.25, HBA 5, HBD 2, PSA 65.82, QED 0.73
Compound (SMILES): N#Cc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: MIBQTQKMIXZSLG-IBURTVSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor was measured using [3H]U-69593
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 401.47, ALogP 2.36, HBA 6, HBD 2, PSA 89.61, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1S[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: OSPSORLWNXSRNN-HXAAYVCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for opioid receptor type, human Opioid receptor delta 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 904.54, ALogP -0.7, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: IRLHKDZNBJDLOJ-MOGSYDSFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for opioid receptor type, human Opioid receptor delta 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 900.53, ALogP -0.57, HBA 9, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C(=O)N(C)C)(c3ccccc3)CC2)=C(C)N1
InChIKey: LEPCEIHDKKWUSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 588.71, ALogP 2.94, HBA 7, HBD 3, PSA 150.91, QED 0.22
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)=C(C)N1
InChIKey: LSGFCPKEHQTYII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 542.64, ALogP 3.38, HBA 7, HBD 3, PSA 154.39, QED 0.25
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIKey: BPKSDMHGDYTXLI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as reduction in E2-induced ER-alpha-mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 316.4, ALogP 5.47, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)C[C@@H]2CO)cc1
InChIKey: ANLPBQYTVZSEEV-HSLSYKTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity using electrically induced smooth muscle contraction of mouse vas deferens.
Measurement: IC50 = 2263 nM (pChEMBL 5.639999866485596)
Descriptors: MW 444.62, ALogP 4.96, HBA 4, HBD 2, PSA 46.94, QED 0.56
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: MLIFNJABMANKEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of Vascular endothelial growth factor receptor 3
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.54, ALogP 4.92, HBA 4, HBD 2, PSA 63.49, QED 0.39
Compound (SMILES): CCCCOc1ccc(-c2ccns2)cc1
InChIKey: XIJNLZJHRREJKI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 233.34, ALogP 3.99, HBA 3, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): CCCCOc1ccc(-c2ccon2)cc1
InChIKey: CCLDRSRWGWGQAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): COCCOc1cc2nccc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: RJJKXXSFIZEAMB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 376.82, ALogP 4.8, HBA 5, HBD 1, PSA 52.61, QED 0.6
Compound (SMILES): CCCCOc1ccc(-c2ccno2)cc1
InChIKey: RTCYVSYLJFBKLB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): O=C1NCc2c1c1c(c3[nH]c4ccccc4c23)Cc2ccccc2-1
InChIKey: NBGYLHIDCLVBHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 310.36, ALogP 4.14, HBA 1, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): CCc1cc(/C=C/S(N)(=O)=O)cc(C(=O)c2ccccc2)c1
InChIKey: QLMJXRSFPIZIKN-CMDGGOBGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of cyclooxygenase-1 by inhibition of TXB2 generation with 1 uM arachidonic acid in human platelets
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 315.39, ALogP 2.74, HBA 3, HBD 1, PSA 77.23, QED 0.86
Compound (SMILES): CCN1C(=O)C(=Cc2ccc(C)s2)C(=O)N(CC)C1=S
InChIKey: ZCYWVVSMXSXIQA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.43, ALogP 2.44, HBA 4, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): COCC(=O)Nc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
InChIKey: SGKBYSBTZYZOJQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.38, ALogP 3.12, HBA 7, HBD 3, PSA 105.6, QED 0.6
Compound (SMILES): S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1
InChIKey: QFVAWNPSRQWSDU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.48, ALogP 3.94, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COCC(=O)Nc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: CQAALERBHGGYLB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.8, ALogP 3.76, HBA 6, HBD 2, PSA 85.37, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@@H]2SC[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: TVMPRXGFXMXJRH-FQLARGJWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for opioid receptor type, human Opioid receptor delta 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 904.54, ALogP -1.05, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2SC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: TVMPRXGFXMXJRH-WKOTZWELSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for opioid receptor type, human Opioid receptor delta 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 904.54, ALogP -1.05, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
InChIKey: UXTWDPHPOWZONL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 341.37, ALogP 3.11, HBA 7, HBD 2, PSA 85.73, QED 0.64
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
InChIKey: XHXOJKOXEKXDSQ-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 329.33, ALogP 3.54, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(C)C
InChIKey: JDJGPYKZQFCHTJ-GKFVBPDJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 359.6, ALogP 6.9, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCCn1ccnn1
InChIKey: SAZIXFAROZCPDO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 477.27, ALogP 4.09, HBA 8, HBD 1, PSA 86.98, QED 0.43
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)NC(C)(C)CO
InChIKey: AFDIXUDCQBFWPO-GKFVBPDJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 377.61, ALogP 5.81, HBA 3, HBD 3, PSA 52.49, QED 0.17
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: YHUIUSRCUKUUQA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COc1cc2c(Nc3ccc(C#N)cc3F)ncnc2cc1OCCn1ccnn1
InChIKey: UGVYZLLHULWGLZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 405.39, ALogP 3.06, HBA 9, HBD 1, PSA 110.77, QED 0.5
Compound (SMILES): COCCOc1cc2nncc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: DUQXHJPGYOWVMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 377.8, ALogP 4.2, HBA 6, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): COCCOc1cc2nncc(Nc3cc(O)c(Cl)cc3F)c2cc1OC
InChIKey: JDPAKZCGVWMFFH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 393.8, ALogP 3.91, HBA 7, HBD 2, PSA 85.73, QED 0.59
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@@H](C)O
InChIKey: HTNMZCWZEMNFCR-FQPARAGTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3F)c2cc1OC
InChIKey: MBQWMGKHDDVEPF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.31, ALogP 3.53, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): COCCOc1cc2nccc(Nc3cc(O)c(Cl)cc3F)c2cc1OC
InChIKey: QGRWLEOULVUBBC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.81, ALogP 4.51, HBA 6, HBD 2, PSA 72.84, QED 0.58
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 28319.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): C[C@H]1OC(n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RGIGEXFJZVCYJT-JTWWZTCWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor by using [3H]CGS-21680 as radioligand
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP 0.82, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): N[C@]1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-LLVKDONJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1[C@@H](C)[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: YQDQZNIFGIPRHF-SLQMXCKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Tested for electrically induced smooth muscle contractions from mouse vas deferens expressed in delta opioid receptors
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 687.89, ALogP 2.29, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1ccnn1
InChIKey: ZDUNROKMXDSWQP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 414.83, ALogP 3.85, HBA 8, HBD 1, PSA 86.98, QED 0.49
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1cncn1
InChIKey: SXCPGBVLGDVEHO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.83, ALogP 3.85, HBA 8, HBD 1, PSA 86.98, QED 0.49
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCCN1CCOCC1
InChIKey: HFMHGWWJWDMFFN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.94, ALogP 4.67, HBA 7, HBD 1, PSA 68.74, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1c(C)no[n+]1[O-]
InChIKey: BNQZMULJQIFEOF-LVZFUZTISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.43, ALogP 2.62, HBA 9, HBD 1, PSA 130.32, QED 0.42
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCl
InChIKey: SCJNCDSAIRBRIA-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 365.99, ALogP 6.49, HBA 1, HBD 1, PSA 29.1, QED 0.19