lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(Cl)cc1
InChIKey: KGIWOMQWFDVGQO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.88, ALogP 1.37, HBA 6, HBD 2, PSA 101.03, QED 0.7
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cc(/C(O)=C/C(=O)C(=O)O)c2ccccc2n1
InChIKey: HHBSEHHTLVCOKQ-QXFGSWAMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 357.27, ALogP 1.34, HBA 7, HBD 4, PSA 162.09, QED 0.34
Compound (SMILES): O=C1[C@H](CCc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=S)N1CCCN1CCOCC1
InChIKey: UPLPXWJVQIBONS-LJAQVGFWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin binding to Growth hormone secretagogue receptor expressed in BHK cells
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 581.75, ALogP 4.19, HBA 7, HBD 1, PSA 90.48, QED 0.26
Compound (SMILES): CCCC(CCC)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: SCUDQBURHGYCCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 298.41, ALogP 2.49, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: PNJFEZMILVQYJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 280.33, ALogP 0.53, HBA 7, HBD 2, PSA 124.27, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: UXACRXVBPVXVBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.98, ALogP 4.68, HBA 5, HBD 1, PSA 77.98, QED 0.44
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(N)c3)CCC12
InChIKey: GXYDBTCLBZLDRJ-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 407.56, ALogP 4.12, HBA 3, HBD 3, PSA 84.22, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3C(=O)c3ccccc3)CCC12
InChIKey: XHCZHNMQNZIKSK-YJKKPMLSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 496.65, ALogP 5.77, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)cc2)cc1
InChIKey: POUWRMSSRZFVOC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 479.56, ALogP 2.39, HBA 7, HBD 2, PSA 110.26, QED 0.48
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: XMQYQUOCNVCVBS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 465.53, ALogP 2.51, HBA 7, HBD 2, PSA 110.26, QED 0.49
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3Cl)CCC12
InChIKey: CZZDYXFXPIMRCD-JAKPRZHHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 426.99, ALogP 5.19, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)CC2)cc1
InChIKey: WNOZERPNFJNXMQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.58, ALogP 0.19, HBA 8, HBD 2, PSA 116.74, QED 0.57
Compound (SMILES): CCCCCCCCCCCCC(=O)O
InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 214.35, ALogP 4.38, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCCCCCCCCCC(=O)O
InChIKey: ZDPHROOEEOARMN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 186.29, ALogP 3.6, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): O=C1[C@H](Cc2c[nH]c3ccccc23)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)N1C1CCNCC1
InChIKey: HFIJMFZISRFTEP-NDEPHWFRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin binding to Growth hormone secretagogue receptor expressed in BHK cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 546.64, ALogP 4.14, HBA 6, HBD 3, PSA 122.9, QED 0.26
Compound (SMILES): COc1ccc(Cn2nnnc2C(=O)/C=C(\O)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc1
InChIKey: MPDQDFUXYXPNFB-FSGOGVSDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.6, ALogP 5.67, HBA 9, HBD 1, PSA 108.59, QED 0.12
Compound (SMILES): CS(=O)(=O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: ITDUQSGKPPPZOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.99, ALogP 5.43, HBA 5, HBD 0, PSA 51.96, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: TXJCSVPVPOVNIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.98, ALogP 5.73, HBA 4, HBD 0, PSA 38.13, QED 0.36
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)N3CCCCc4ccccc43)CCC12
InChIKey: SJNCHOWFWAZDQC-BDDLEYSBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.64, ALogP 5.27, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1cccnc1
InChIKey: QWXZXAJVNZLOLY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.48, ALogP 2.94, HBA 5, HBD 0, PSA 76.57, QED 0.4
Compound (SMILES): CCCCCCC(=O)O
InChIKey: MNWFXJYAOYHMED-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 130.19, ALogP 2.04, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): COC(=O)c1ccccc1O
InChIKey: OSWPMRLSEDHDFF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=Cc1ccccc1O
InChIKey: SMQUZDBALVYZAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 122.12, ALogP 1.2, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CN(C)CCCN1C(=O)[C@H](c2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=S
InChIKey: RLLQQCVZGOLIIS-VWLOTQADSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin binding to Growth hormone secretagogue receptor expressed in BHK cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 511.66, ALogP 4.16, HBA 6, HBD 1, PSA 81.25, QED 0.34
Compound (SMILES): O=C1[C@H](CCc2ccccc2)N(Cc2cc(-c3ccccc3-c3nn[nH]n3)cs2)C(=O)N1CCCN1CCCCC1
InChIKey: UAGVBZUKAXYUQM-NDEPHWFRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin binding to Growth hormone secretagogue receptor expressed in BHK cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 569.74, ALogP 5.24, HBA 7, HBD 1, PSA 98.32, QED 0.25
Compound (SMILES): O=C1[C@H](CCc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)s2)C(=O)N1CCCN1CCCCC1
InChIKey: UOJXXQBDFKUWIB-MHZLTWQESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin binding to Growth hormone secretagogue receptor expressed in BHK cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 569.74, ALogP 5.24, HBA 7, HBD 1, PSA 98.32, QED 0.25
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: YOLUAAAQXFDLAC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.54, ALogP 1.93, HBA 8, HBD 2, PSA 127.33, QED 0.28
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CJVFCQBUAGFWKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.53, ALogP 2.38, HBA 6, HBD 2, PSA 101.03, QED 0.54
Compound (SMILES): Oc1ccccc1-c1ccccc1
InChIKey: LLEMOWNGBBNAJR-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to 6xHis-tagged human Bcl-xL
Measurement: Kd = 2700000 nM (pChEMBL 2.569999933242798)
Descriptors: MW 170.21, ALogP 3.06, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): O=C1[C@H](CCc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)N1CCCN1CCCCC1
InChIKey: BQEAZZBXJXWMPD-PMERELPUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin binding to Growth hormone secretagogue receptor expressed in BHK cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 563.71, ALogP 5.18, HBA 6, HBD 1, PSA 98.32, QED 0.25
Compound (SMILES): O=C1[C@H](CCc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)N1CCCN1CCCC1
InChIKey: ZOEJZIHCXUGXDW-LJAQVGFWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin binding to Growth hormone secretagogue receptor expressed in BHK cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 549.68, ALogP 4.79, HBA 6, HBD 1, PSA 98.32, QED 0.27
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2cc3ccccc3[nH]2)c2ccc(F)cc2)cc1
InChIKey: KKSPKLQCAGWNKZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 458.55, ALogP 6.75, HBA 2, HBD 1, PSA 28.26, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCC(=O)O
InChIKey: TUNFSRHWOTWDNC-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Inhibition of TLR2 agonist Pam3Cys-Ser-(Lys)4-OH-mediated IL8 secretion in THP1 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 228.38, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CN(C)CCCN1C(=O)[C@H](CCc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=S
InChIKey: BPIFMFOICGHTGU-MHZLTWQESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin binding to Growth hormone secretagogue receptor expressed in BHK cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 539.71, ALogP 4.42, HBA 6, HBD 1, PSA 81.25, QED 0.28
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(F)c3)CCC12
InChIKey: POHRSBLYZIRFBO-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.53, ALogP 4.68, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3F)CCC12
InChIKey: NMPUFHPNLBRJGC-JAKPRZHHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.53, ALogP 4.68, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)CNC(=O)c2ccccc2)C(C)C)C(C)C)cc1
InChIKey: IDTAEQZNAKXNBR-GSDHBNRESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 614.69, ALogP 3.22, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): COc1ccc(Cn2nnnc2C(=O)/C=C(\O)c2c[nH]c3ccc(Cl)cc23)cc1
InChIKey: PWBMEMLDLHSVKV-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.83, ALogP 3.65, HBA 7, HBD 2, PSA 105.92, QED 0.29
Compound (SMILES): N#Cc1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: COZOLDKSYVOKCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 389.91, ALogP 5.9, HBA 4, HBD 0, PSA 41.61, QED 0.4
Compound (SMILES): CC(O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: CFGZNBTZRKMBCN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.95, ALogP 6.08, HBA 4, HBD 1, PSA 38.05, QED 0.39
Compound (SMILES): Cc1noc(-c2ccc(CSc3nc4ccccc4n3Cc3ccc(Cl)cc3)cc2)n1
InChIKey: XRLKXFYGGNVIJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 446.96, ALogP 6.39, HBA 6, HBD 0, PSA 56.74, QED 0.28
Compound (SMILES): CN(C)CCCN1C(=O)[C@H](CCc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIKey: IXLOJUPQFLFPAG-MHZLTWQESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin binding to Growth hormone secretagogue receptor expressed in BHK cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 523.64, ALogP 4.25, HBA 6, HBD 1, PSA 98.32, QED 0.3
Compound (SMILES): CCSCC[C@@H](N)[C@H](O)C(=O)Nc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: CCSYRNNCDKIXBH-XLIONFOSSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 477.58, ALogP 2.73, HBA 8, HBD 4, PSA 132.14, QED 0.34
Compound (SMILES): [I-].[K+]
InChIKey: NLKNQRATVPKPDG-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by Lineweaver-Burk curves
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 166
Compound (SMILES): [N-]=[N+]=[N-].[Na+]
InChIKey: PXIPVTKHYLBLMZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 42.02, ALogP 0.87, HBA 0, HBD 0, PSA 58.7, QED 0.22
Compound (SMILES): Cc1nc(-c2ccc(CSc3nc4ccccc4n3Cc3ccc(Cl)cc3)cc2)no1
InChIKey: BDYFUDKVHWMALQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 446.96, ALogP 6.39, HBA 6, HBD 0, PSA 56.74, QED 0.28
Compound (SMILES): COC(=O)Cc1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: KGXORSYQQWGACD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 436.96, ALogP 5.75, HBA 5, HBD 0, PSA 44.12, QED 0.27
Compound (SMILES): CN(C)C(=O)CCN1C(=O)[C@H](CCc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIKey: DSBCUFJDUUNBFX-SANMLTNESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin binding to Growth hormone secretagogue receptor expressed in BHK cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.62, ALogP 3.78, HBA 6, HBD 1, PSA 115.39, QED 0.31
Compound (SMILES): COc1ccc(C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CCCC3)cc1
InChIKey: DAXTYMZOIZCYBQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.42, ALogP 0.81, HBA 6, HBD 2, PSA 110.26, QED 0.69
Compound (SMILES): COc1ccc(Cn2nnnc2C(=O)/C=C(\O)c2c[nH]c3ccccc23)cc1
InChIKey: XTUCKITUNBMUPV-ZDLGFXPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.39, ALogP 2.99, HBA 7, HBD 2, PSA 105.92, QED 0.3
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: DMKPCVNGEXFHKJ-HMAPJEAMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.42, ALogP 4.4, HBA 5, HBD 2, PSA 93.06, QED 0.31
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CCC2)NCC(=O)N1CCN(c2ncccn2)CC1
InChIKey: OJIHJGWDXHQHCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant Poly (ADP-ribose) polymerase 1 was determined using dose-response inhibition
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.47, ALogP -1.33, HBA 8, HBD 2, PSA 133.29, QED 0.58
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(F)c3)cc2oc1=O
InChIKey: XGJZBERLEOSMIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 5.03 nM (pChEMBL 8.300000190734863)
Descriptors: MW 298.31, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC(=O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: DPEWMPCNBSTAJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.94, ALogP 6.23, HBA 4, HBD 0, PSA 34.89, QED 0.28
Compound (SMILES): CC(C)(O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: QWNXSXJQQRBDOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.98, ALogP 6.26, HBA 4, HBD 1, PSA 38.05, QED 0.37
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)N(c3ccccc3)c3ccccc3)CCC12
InChIKey: GPPPJPMGCWSQHB-KXBKPWSGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.64, ALogP 6.26, HBA 2, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccnc2ccccc12
InChIKey: HRUOACBUIGZRJZ-XFFZJAGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.22, ALogP 1.79, HBA 4, HBD 2, PSA 87.49, QED 0.49
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1c[nH]c2ccc(Cl)cc12
InChIKey: CJOXJJYSFBAIOV-WMZJFQQLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 265.65, ALogP 2.37, HBA 3, HBD 3, PSA 90.39, QED 0.45
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1c[nH]c2ccccc12
InChIKey: JWHDDZDAUJYVPI-YHYXMXQVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.21, ALogP 1.72, HBA 3, HBD 3, PSA 90.39, QED 0.43
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1c[nH]c2ccc(Cl)cc12
InChIKey: XZGILXJJPMEHTL-SDQBBNPISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.71, ALogP 2.85, HBA 4, HBD 2, PSA 79.39, QED 0.39
Compound (SMILES): NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: FBTSQILOGYXGMD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.19, ALogP 0.25, HBA 5, HBD 3, PSA 126.69, QED 0.5
Compound (SMILES): Nc1ccc(O)cc1
InChIKey: PLIKAWJENQZMHA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc(C(=O)c4ccccc4)cc3)CCC12
InChIKey: NRQSGGOMRNFIAZ-IOSHEFCBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 496.65, ALogP 5.77, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3O)CCC12
InChIKey: BGGSGEZOWWTTGS-JAKPRZHHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.54, ALogP 4.24, HBA 3, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C[S+]([O-])c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: YJNUYVIFARPTCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.94, ALogP 4.83, HBA 5, HBD 0, PSA 67.18, QED 0.32
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: GLYQQBFMZKSXNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.84, ALogP 5.19, HBA 4, HBD 0, PSA 44.12, QED 0.46
Compound (SMILES): COc1ccc(C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CSCC3)cc1
InChIKey: COPXGNRETUELEB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.46, ALogP 0.72, HBA 7, HBD 2, PSA 110.26, QED 0.66
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: KGPSBZGDOITEKV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant Poly (ADP-ribose) polymerase 1 was determined using dose-response inhibition
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.56, ALogP 0.18, HBA 7, HBD 2, PSA 107.51, QED 0.64
Compound (SMILES): CCCC(CCC)C(=O)NNc1ccc(S(N)(=O)=O)cc1
InChIKey: OZPWDUIJGGSBIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.42, ALogP 1.99, HBA 4, HBD 3, PSA 101.29, QED 0.64
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: OLKYAFAQLVOQDG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 280.32, ALogP 3.99, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1
InChIKey: LRYCEYYGXGCVJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.35, ALogP 4, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): COC(=O)c1ccc(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: KJIJBYGPXHPNJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 390.87, ALogP 5.12, HBA 4, HBD 0, PSA 44.12, QED 0.44
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)N3CCCc4ccccc43)CCC12
InChIKey: RRUPVLIBPJJDSA-ATJGPUORSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 432.61, ALogP 4.88, HBA 2, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3N)CCC12
InChIKey: BCKQSIZBCMVWRU-JAKPRZHHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.56, ALogP 4.12, HBA 3, HBD 3, PSA 84.22, QED 0.64
Compound (SMILES): CN(C)CCCN1C(=O)[C@H](Cc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=S
InChIKey: RSZWMKSWYWFHMX-SANMLTNESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin binding to Growth hormone secretagogue receptor expressed in BHK cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 525.68, ALogP 4.03, HBA 6, HBD 1, PSA 81.25, QED 0.31
Compound (SMILES): Cc1c(C)c2ccc(OCc3cc(F)cc(F)c3)cc2oc1=O
InChIKey: OGKOZFQYRRVLDS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 316.3, ALogP 4.27, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc(-c4ccccc4)cc3)CCC12
InChIKey: SIQMJDUHKSDIAM-KXBKPWSGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.64, ALogP 6.21, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): COc1cc(Cn2nnnc2C(=O)/C=C(\O)c2c[nH]c3ccccc23)cc(OC)c1
InChIKey: YAJXQGOCFIUGQH-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.41, ALogP 3, HBA 8, HBD 2, PSA 115.15, QED 0.28
Compound (SMILES): C/C(=C/C=C/C(C)=C(\F)C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: CIDIUAOPKQNEKM-GRAGKPCESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 3[H]9-cis-retinoic acid binding to Retinoic acid receptor RXR-alpha expressed in CV-1 cells
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(=C\C(=O)O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: BQLBHCZTEOUMEY-FETGSKBQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 3[H]9-cis-retinoic acid binding to Retinoic acid receptor RXR-alpha expressed in CV-1 cells
Measurement: Ki = 5208 nM (pChEMBL 5.28000020980835)
Descriptors: MW 466.58, ALogP 7.99, HBA 2, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): CCOc1c(/C(=C\C=C\C(C)=C\C(=O)O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: IOTZBRPLBMULMD-KLGKYMQISA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 3[H]9-cis-retinoic acid binding to Retinoic acid receptor RXR-alpha expressed in CV-1 cells
Measurement: Ki = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)s1
InChIKey: NBKDQESIWDNDOT-BQHQMIMCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 342.45, ALogP 1.34, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): CCCC(CCC)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: KPJDVEHDTNHFPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 356.47, ALogP 3.07, HBA 6, HBD 1, PSA 99.35, QED 0.61
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc3sccc3c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: GJJZKGZYUTXFMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.5, ALogP 4.43, HBA 6, HBD 0, PSA 69.67, QED 0.59
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(-c4ccccc4)c3)CCC12
InChIKey: FJMGVKBLNYZNRC-KXBKPWSGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 468.64, ALogP 6.21, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): CCCCCCCCC(=O)O
InChIKey: FBUKVWPVBMHYJY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as reduction in forskolin-stimulated cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 20 mins by cAMP assay
Measurement: EC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 158.24, ALogP 2.82, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCCCCC(=O)O
InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 144.21, ALogP 2.43, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human C-terminal eYFP-tagged FFA1 receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by BRET assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(Nc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: BIRXIMHINOMMAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.86, ALogP 5.27, HBA 5, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): NCCCN1C(=O)[C@H](CCc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIKey: PFINALOXYBWKEC-VWLOTQADSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin binding to Growth hormone secretagogue receptor expressed in BHK cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.59, ALogP 3.65, HBA 6, HBD 2, PSA 121.1, QED 0.32
Compound (SMILES): COC(=O)c1ccc(/C=C/c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: XBIIFHQGMIKLAD-XNTDXEJSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.88, ALogP 5.7, HBA 4, HBD 0, PSA 44.12, QED 0.4
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC[C@H]4C=C([N+](=O)[O-])CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: AQVOTCCORNBNKJ-BKTYCQFOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type-1 human steroid 5-alpha-reductase
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 430.63, ALogP 6.06, HBA 3, HBD 0, PSA 63.45, QED 0.4
Compound (SMILES): CC1(C)OC(=O)C(Oc2ncccc2Cl)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BGRMBRVQUPSOJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.85, ALogP 3.26, HBA 6, HBD 0, PSA 82.56, QED 0.74
Compound (SMILES): CCCC(CCC)C(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: NYIIKXGFKHSRCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 377.49, ALogP 0.85, HBA 7, HBD 3, PSA 144.14, QED 0.52
Compound (SMILES): O=c1ccoc2ccc(OCc3ccccc3)cc12
InChIKey: IGTIIYNFBAHPEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human monoamine oxidase A expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 252.27, ALogP 3.37, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCC)c1CC
InChIKey: UWAQMGMZQGUHOO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 341.41, ALogP 3.97, HBA 5, HBD 0, PSA 65.49, QED 0.74
Compound (SMILES): Cc1cc(=O)c2cc(OCc3ccccc3)ccc2o1
InChIKey: UWTHJSIQSBIVKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): CCCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCC)c1C
InChIKey: NJVVWEKRJFKPOP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.41, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCC)c1C
InChIKey: FFBUJODBLJEOGU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 327.38, ALogP 3.72, HBA 5, HBD 0, PSA 65.49, QED 0.78
Compound (SMILES): COC(=O)c1ccc(CNc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: FZXAAPFSOWBFFA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.89, ALogP 5.14, HBA 5, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3-c3ccccc3)CCC12
InChIKey: OCGUCXJWMSZWDY-KSFPCWAESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 468.64, ALogP 6.21, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): Oc1ccccc1Cl
InChIKey: ISPYQTSUDJAMAB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 128.56, ALogP 2.05, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: RXGMEHQSEDPCIV-UVTDQMKNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.29, ALogP 2.49, HBA 4, HBD 3, PSA 103.7, QED 0.45
Compound (SMILES): CC1(C)OC(=O)C(Oc2cccc(Cl)n2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FZIZEPNKLINHJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 393.85, ALogP 3.26, HBA 6, HBD 0, PSA 82.56, QED 0.59
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(Br)cn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: XCNHDBDVIVAJHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.3, ALogP 3.37, HBA 6, HBD 0, PSA 82.56, QED 0.68
Compound (SMILES): CCCC(CCC)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: MMOGWZPLKFNWRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 306.41, ALogP 1.34, HBA 6, HBD 2, PSA 115.04, QED 0.74
Compound (SMILES): COC(=O)c1ccc(CCc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: AFECYHQHVIVPNI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.9, ALogP 5.31, HBA 4, HBD 0, PSA 44.12, QED 0.41
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(F)cn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: SJQHTKCFPLTJMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.39, ALogP 2.75, HBA 6, HBD 0, PSA 82.56, QED 0.76
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C
InChIKey: QAHXIOGYJOSPBU-JDNVPULCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.6, ALogP 5.16, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): CCCC(CCC)C(=O)OCCc1ccc(S(N)(=O)=O)cc1
InChIKey: DGEXBAXGFOOECG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 327.45, ALogP 2.64, HBA 4, HBD 1, PSA 86.46, QED 0.71
Compound (SMILES): CCCC(CCC)C(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: UMNYCEDKFPPMLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.52, ALogP 3.08, HBA 7, HBD 1, PSA 108.58, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)C2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@]23C)cc1
InChIKey: JUNSASVZVKBFQH-UVEGVAQISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 422.57, ALogP 4.55, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(/C(O)=C/C(=O)C(=O)O)cc1
InChIKey: WQKBCEZAAHZIRJ-OZDSWYPASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay in experiment 1
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 306.23, ALogP 0.79, HBA 6, HBD 4, PSA 149.2, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(CC)/C(=C(/O)OCC)C1C
InChIKey: QRTJANVHDPJJEX-MNDPQUGUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.42, ALogP 4.27, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(O)c3)cc2oc1=O
InChIKey: GLRZWGPLUSPXHR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 296.32, ALogP 3.69, HBA 4, HBD 1, PSA 59.67, QED 0.75