lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C#N)cc1
InChIKey: KZLPCMNZZDEWIQ-BKFWDETESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 402.54, ALogP 4.78, HBA 4, HBD 0, PSA 50.58, QED 0.65
Compound (SMILES): C=C(C)CN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: IBOBKBPWIZGXBP-OOSCYNTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 2525 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.6, ALogP 5.49, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: VYMDGNCVAMGZFE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 308.38, ALogP 3.79, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
InChIKey: JTIGKVIOEQASGT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.36, ALogP 3.95, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 749, ALogP 1.9, HBA 14, HBD 5, PSA 180.08, QED 0.24
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2Br)C1
InChIKey: YFZYRKUTAITPML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Compound was evaluated for affinity towards dopamine D2-like receptor in homogenate of caudate putamen tissue from rat brain
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 366.69, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(O)n1
InChIKey: CPVRCGLCOADOPV-ZDUSSCGKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase (TS) in human
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.44, ALogP 0.44, HBA 9, HBD 7, PSA 213.78, QED 0.24
Compound (SMILES): CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
InChIKey: BWWVAEOLVKTZFQ-ISVUSNJMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.43, ALogP 1.41, HBA 4, HBD 1, PSA 73.21, QED 0.48
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at dopamine D1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of [35S]GTPgammaS binding by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YEHCICAEULNIGD-MZMPZRCHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 by displacement of [3H](+)-7-OH-DPAT.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro binding affinity towards human motilin receptor
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)O
InChIKey: MTSMEDVBUOTBEJ-DHXJALRNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 673.81, ALogP 1.27, HBA 9, HBD 6, PSA 225.65, QED 0.12
Compound (SMILES): Nc1nc(N)c(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: LNUHUIPUTGDPDG-AWEZNQCLSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant GAR transformylase
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 431.45, ALogP 0.55, HBA 7, HBD 6, PSA 201.49, QED 0.27
Compound (SMILES): CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ALOBUEHUHMBRLE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.59, ALogP 4.16, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CN1C[C@@H](C(=O)c2ccc(F)cc2)[C@H](c2ccc(F)cc2)C1
InChIKey: BRTUVYIEVZPBTD-DLBZAZTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at Serotonin transporter in rat mid brain
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 301.34, ALogP 3.49, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CN1C[C@@H](C(=O)c2ccccc2)[C@H](c2ccccc2)C1
InChIKey: SYPUBBORRYKBCW-DLBZAZTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at Serotonin transporter in rat mid brain
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 265.36, ALogP 3.21, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2cccc(Br)c2)C1
InChIKey: AJFLQDIECOEENG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Compound was evaluated for affinity towards dopamine D2-like receptor in homogenate of caudate putamen tissue from rat brain
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 366.69, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CN1C[C@@H](C(=O)c2ccccn2)[C@H](c2ccccc2)C1
InChIKey: ZYZPGKZYHIMRSG-LSDHHAIUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at Serotonin transporter in rat mid brain
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 266.34, ALogP 2.61, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CN1C[C@@H](C(=O)c2ccccc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIKey: TZYCOGSJLNLMCK-JKSUJKDBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at Serotonin transporter in rat mid brain
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 334.25, ALogP 4.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(c1cccs1)[C@@H]1CN(c2ccccc2)C[C@H]1c1ccccc1
InChIKey: NYKDONRYYINACD-RBUKOAKNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at Serotonin transporter in rat mid brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.46, ALogP 4.85, HBA 3, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): O=C(c1ccccn1)[C@@H]1CN(c2ccccc2)C[C@H]1c1ccccc1
InChIKey: LKWPGQMNTLMERH-VQTJNVASSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at Serotonin transporter in rat mid brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 4.18, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): CN1C[C@@H](C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: DQDLEPZVHJFUCX-UONOGXRCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at Serotonin transporter in rat mid brain
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 305.83, ALogP 3.93, HBA 3, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CN1C[C@@H](C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2)C1
InChIKey: GWFPZNWTHIITBJ-DLBZAZTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at Serotonin transporter in rat mid brain
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 299.8, ALogP 3.87, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: NQEGSKXLUMFKJZ-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.61, ALogP 3.44, HBA 3, HBD 3, PSA 91.22, QED 0.55
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN(C)C
InChIKey: MBTDIENWIYANIG-GDNBJRDFSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.43, ALogP 2.55, HBA 3, HBD 3, PSA 77.23, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)c3c(-c4ccccc4)csc3n(C)c2=O)CC1
InChIKey: BEJGRQHTUSMJBJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 476.6, ALogP 3.26, HBA 8, HBD 0, PSA 59.71, QED 0.43
Compound (SMILES): c1ccc(CN2CC(C3=NCCN3)Oc3ccccc32)cc1
InChIKey: ZUSUAMQUCDPBNO-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.37, ALogP 2.46, HBA 4, HBD 1, PSA 36.86, QED 0.94
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCc1ccncc1
InChIKey: DIKCCHQBRVVDJR-YVLHZVERSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGF-Rbeta)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 390.42, ALogP 3.59, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCOCC1
InChIKey: HGAQQKPBNGSIMU-ATVHPVEESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGF-Rbeta)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.47, ALogP 2.33, HBA 4, HBD 3, PSA 86.46, QED 0.66
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCCN1CCN(C)CC1
InChIKey: LPLGZUZPKACGSS-HKWRFOASSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGF-Rbeta)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.52, ALogP 3.3, HBA 3, HBD 2, PSA 51.37, QED 0.79
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C
InChIKey: XPLJEFSRINKZLC-ATVHPVEESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGF-Rbeta)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.94, ALogP 3.85, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNSC(=S)N2CCOCC2)s1
InChIKey: VUNIFGGEGAVCOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.54, ALogP -0.63, HBA 10, HBD 3, PSA 139.54, QED 0.24
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/SC(=S)N1CCOCC1
InChIKey: UKESULUDTYESMF-IZZDOVSWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 355.49, ALogP -0.71, HBA 9, HBD 1, PSA 102.81, QED 0.55
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChIKey: UMUPQWIGCOZEOY-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human Growth hormone secretagogue receptor type 1 using competitive binding assay with radiolabeled [35S]-MK-0677 expressed as IC50
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 528.68, ALogP 1.77, HBA 6, HBD 2, PSA 122.04, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(Br)c1
InChIKey: YTSBPLDWEZQGRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 412.36, ALogP 1.77, HBA 6, HBD 2, PSA 84.66, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(F)c1
InChIKey: SIVVDXJFXNZRGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 351.45, ALogP 1.15, HBA 6, HBD 2, PSA 84.66, QED 0.62
Compound (SMILES): NS(=O)(=O)c1nnc(NSC(=S)N2CCOCC2)s1
InChIKey: QSCXUBQIKQZMSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 341.47, ALogP -0.14, HBA 9, HBD 2, PSA 110.44, QED 0.57
Compound (SMILES): O=C(O)CN1C(=O)c2cccc3cc(C(=O)CCl)cc(c23)C1=O
InChIKey: BGUWADBVVHBXET-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was evaluated for the inhibition of Rat kidney Aldehyde reductase (RKALR)
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 331.71, ALogP 1.94, HBA 4, HBD 1, PSA 91.75, QED 0.52
Compound (SMILES): COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)o2)cc1
InChIKey: QGOLLUPJBACRFO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.48, ALogP 3.4, HBA 6, HBD 2, PSA 118.73, QED 0.56
Compound (SMILES): CNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO)Cc1ccccc1
InChIKey: SOGUXTBLQCIBBA-MZYLBHOOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.64, ALogP 4.13, HBA 5, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): C[C@@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-HNNXBMFYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor
Measurement: Ki > 124 nM (pChEMBL 6.9070000648498535)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: AYYCFGDXLUPJAQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C
InChIKey: IVURVTQZRJNNOE-ATVHPVEESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGF-Rbeta)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.39, ALogP 3.96, HBA 3, HBD 3, PSA 77.23, QED 0.55
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: UJGXTMZILSGDLG-LGMDPLHJSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 380.49, ALogP 3.2, HBA 3, HBD 3, PSA 77.23, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4cccc(C)c4)c3c2=O)CC1
InChIKey: PANBMHHKBRMYAL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor
Measurement: Ki = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 476.6, ALogP 3.56, HBA 7, HBD 1, PSA 70.57, QED 0.46
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BAINIUMDFURPJM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.56, ALogP 4.13, HBA 4, HBD 1, PSA 44.27, QED 0.48
Compound (SMILES): COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)s2)cc1
InChIKey: ZAMDOHCMZRPYMW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 446.55, ALogP 3.87, HBA 6, HBD 2, PSA 105.59, QED 0.54
Compound (SMILES): c1ccc(C2=NCCCN2)cc1
InChIKey: MNLNQEMXGZMOEI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 160.22, ALogP 1.43, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1
InChIKey: MOYXTVNKHXOQKG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor
Measurement: Ki = 8.49 nM (pChEMBL 8.069999694824219)
Descriptors: MW 476.6, ALogP 3.64, HBA 7, HBD 1, PSA 70.57, QED 0.44
Compound (SMILES): COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)cc3)s2)cc1
InChIKey: PTDAGIOFVRAOTJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 461.57, ALogP 3.29, HBA 7, HBD 3, PSA 117.62, QED 0.35
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sccc3c2=O)CC1
InChIKey: HESSOZXPIKFUEI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor
Measurement: Ki = 0.344 nM (pChEMBL 9.460000038146973)
Descriptors: MW 386.48, ALogP 1.58, HBA 7, HBD 1, PSA 70.57, QED 0.72
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: DRQVDSCOJCYNGL-QGWJVEIISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]propionyl-CCK-8 specific binding to rat cerebral cortex membranes Cholecystokinin type B receptor
Measurement: IC50 = 5799 nM (pChEMBL 5.239999771118164)
Descriptors: MW 694.79, ALogP 4.92, HBA 6, HBD 6, PSA 181.96, QED 0.11
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: DRQVDSCOJCYNGL-PQMADMOESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]propionyl-CCK-8 specific binding to rat cerebral cortex membranes Cholecystokinin type B receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 694.79, ALogP 4.92, HBA 6, HBD 6, PSA 181.96, QED 0.11
Compound (SMILES): O=C(N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1
InChIKey: FORCEXNNBSDSEI-NFGXINMFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.61, ALogP 3.47, HBA 5, HBD 4, PSA 140.83, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)CC1
InChIKey: MTWNRUIQFUUTJU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 476.6, ALogP 3.56, HBA 7, HBD 1, PSA 70.57, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CNSC(=S)N2CCOCC2)cc1
InChIKey: MPKKJVTWOUWCLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 347.49, ALogP 0.69, HBA 6, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc3)s2)cc1
InChIKey: BDLOAWYPUGHWAJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 476.53, ALogP 3.08, HBA 7, HBD 3, PSA 142.89, QED 0.41
Compound (SMILES): c1cc2c3c(c1)OC(C1=NCCN1)CN3CCCC2
InChIKey: CEAKDQVDDQMVIY-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 257.34, ALogP 1.59, HBA 4, HBD 1, PSA 36.86, QED 0.83
Compound (SMILES): CNCc1ccccc1.Cl
InChIKey: CBSOFSBFHDQRLV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 121.18, ALogP 1.41, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCCC1
InChIKey: SRSGVKWWVXWSJT-ATVHPVEESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGF-Rbeta)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.47, ALogP 3.09, HBA 3, HBD 3, PSA 77.23, QED 0.68
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIKey: ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: The compound was tested in vitro for binding affinity against histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): c1ccc(C2CC2)c(OCC2=NCCN2)c1
InChIKey: YAORIDZYZDUZCM-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]PIC from human imidazoline receptor 1 in human platelets analyzed under norepinephrine mask of alpha 2AR
Measurement: Ki = 99.08 nM (pChEMBL 7)
Descriptors: MW 216.28, ALogP 1.94, HBA 3, HBD 1, PSA 33.62, QED 0.83
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: LMIPXHAXVWAMTP-VUFPLIBQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor in mouse cortex membrane
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 671.84, ALogP 6.28, HBA 5, HBD 6, PSA 161.65, QED 0.11
Compound (SMILES): CSc1cnc(=O)n(C2CC(O)C(O)O2)c1
InChIKey: SYNUJBXAZLTOSR-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was tested for the binding affinity to thymidine kinase from Varicella zoster virus infected human cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 244.27, ALogP -0.44, HBA 7, HBD 2, PSA 84.58, QED 0.69
Compound (SMILES): O=C(N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1
InChIKey: FORCEXNNBSDSEI-LGTXBLIGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 566.61, ALogP 3.47, HBA 5, HBD 4, PSA 140.83, QED 0.26
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCn1cncn1
InChIKey: FZMROVZIFREMDI-NVNXTCNLSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGF-Rbeta)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.41, ALogP 2.28, HBA 5, HBD 3, PSA 104.7, QED 0.58
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)cc1
InChIKey: HBPRHKLSAUIZHE-LDADJPATSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 510.67, ALogP 0.1, HBA 11, HBD 2, PSA 148.98, QED 0.42
Compound (SMILES): C=CCc1ccccc1OCC1=NCCN1
InChIKey: YFPXOLILPOTYIP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human alpha2C AR
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 216.28, ALogP 1.8, HBA 3, HBD 1, PSA 33.62, QED 0.76
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)s1
InChIKey: UZRQKIJPXLTOGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 496.64, ALogP 0.66, HBA 11, HBD 3, PSA 156.61, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)cc1
InChIKey: DKRVZNFSWMWIPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 333.46, ALogP 1.01, HBA 6, HBD 2, PSA 84.66, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)N(C)CC(C1=NCCN1)O2
InChIKey: DLIWKOMNPINTFD-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 231.3, ALogP 1.19, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)cc3)o2)cc1
InChIKey: ZVSMTZWKNHRQHX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.5, ALogP 2.83, HBA 7, HBD 3, PSA 130.76, QED 0.36
Compound (SMILES): CCCc1ccccc1OCC1=NCCN1
InChIKey: KJTFLBJQHBFQAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5HT1A receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 218.3, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccccc1NSC(=S)N1CCOCC1
InChIKey: GRPYJNDHDPNXFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 333.46, ALogP 1.01, HBA 6, HBD 2, PSA 84.66, QED 0.63
Compound (SMILES): CCN(C)C(=S)SNCc1ccc(S(N)(=O)=O)cc1
InChIKey: FBLGBVOZIYPTIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 319.48, ALogP 1.31, HBA 5, HBD 2, PSA 75.43, QED 0.63
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC1CCN(C)CC1
InChIKey: QILQUYGQJMWOFT-WQRHYEAKSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGF-Rbeta)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.49, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.68
Compound (SMILES): COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(C(=O)CCC(=O)O)C(C)C)cc3)o2)cc1
InChIKey: ZCERGCHRYHXHNX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.55, ALogP 3.75, HBA 7, HBD 2, PSA 135.8, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(-c4ccccc4)cc3c2=O)CC1
InChIKey: YCSBRVKGUOPSQB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor
Measurement: Ki = 0.868 nM (pChEMBL 9.0600004196167)
Descriptors: MW 462.58, ALogP 3.25, HBA 7, HBD 1, PSA 70.57, QED 0.48
Compound (SMILES): Cc1ccc(C2=NCCN2)cc1
InChIKey: VDGKMJYQQUTBQD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Binding affinity to MAOB imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 13090 nM (pChEMBL 4.880000114440918)
Descriptors: MW 160.22, ALogP 1.34, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): c1ccc(C2=NCCN2)cc1
InChIKey: BKCCAYLNRIRKDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Binding affinity to MAOA imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 28750 nM (pChEMBL 4.539999961853027)
Descriptors: MW 146.19, ALogP 1.04, HBA 2, HBD 1, PSA 24.39, QED 0.63
Compound (SMILES): O=C(OCC(F)(F)F)C1CC2(COCc3ccccc3)C(=O)N(CCC3=CCCCC3)CC(=O)N2C1c1ccco1
InChIKey: JIANCEGGXLZMAU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against Human Hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by HSL [14 C] cholesteryl oleate assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 574.6, ALogP 4.96, HBA 6, HBD 0, PSA 89.29, QED 0.29
Compound (SMILES): CC(=O)c1cc2c3c(cccc3c1)C(=O)N(CC(=O)O)C2=O
InChIKey: RNDSMESOUTWBSW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was evaluated for the inhibition of Rat kidney Aldehyde reductase (RKALR)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 297.27, ALogP 1.72, HBA 4, HBD 1, PSA 91.75, QED 0.69
Compound (SMILES): CCN(SC(=S)N1CCOCC1)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: COFMNXWJFPTENQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 485.7, ALogP 1.59, HBA 9, HBD 1, PSA 110.01, QED 0.5
Compound (SMILES): COc1cc(=O)n2c3c(cccc13)OC(C1=NCCN1)C2
InChIKey: IXCCOVHGLIXZOA-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 285.3, ALogP 0.77, HBA 6, HBD 1, PSA 64.85, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(Cl)c1
InChIKey: WOCVMVUELMNEMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.91, ALogP 1.66, HBA 6, HBD 2, PSA 84.66, QED 0.62
Compound (SMILES): COc1cccc2c1C1CCN(CCNC(=O)c3ccc(F)cc3)CC1C2
InChIKey: RDKHMRVCUUWLNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of [3H]5-HT binding to 5-hydroxytryptamine 1B receptor
Measurement: Ki = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.45, ALogP 3.23, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCN(C)C(=S)SNCCc1ccc(S(N)(=O)=O)cc1
InChIKey: ZYPUOIATTIOHKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 333.5, ALogP 1.35, HBA 5, HBD 2, PSA 75.43, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cccc(NSC(=S)N2CCOCC2)c1
InChIKey: BMDGTKSCGVJCHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.46, ALogP 1.01, HBA 6, HBD 2, PSA 84.66, QED 0.63
Compound (SMILES): CCCC1(C2=NCCN2)CN(C)c2ccccc2O1
InChIKey: AVZLVMXUXUKAGP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 5590 nM (pChEMBL 5.25)
Descriptors: MW 259.35, ALogP 2.06, HBA 4, HBD 1, PSA 36.86, QED 0.9
Compound (SMILES): COc1ccc2c(c1)N(C)CC(C1=NCCN1)O2
InChIKey: TZTTVGMGHGDZRY-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 247.3, ALogP 0.89, HBA 5, HBD 1, PSA 46.09, QED 0.84
Compound (SMILES): COc1ccc(C2=NCCN2)cc1
InChIKey: LPRQSQCAHSRGRZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Binding affinity to MAOA imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 15750 nM (pChEMBL 4.800000190734863)
Descriptors: MW 176.22, ALogP 1.05, HBA 3, HBD 1, PSA 33.62, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NNSC(=S)N2CCOCC2)cc1
InChIKey: LDCGZFUWZKICSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.48, ALogP 0.52, HBA 7, HBD 3, PSA 96.69, QED 0.41
Compound (SMILES): N[C@@H]1C[C@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-RFZPGFLSSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of human Histamine H2 receptor using [3H]tiotidine
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): C[C@@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
InChIKey: YNCNZXJRRRALAJ-CWTRNNRKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Inhibition of spontaneous contractions in isolated rat uterus
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.84, ALogP 2.76, HBA 5, HBD 4, PSA 99.02, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)c1
InChIKey: VWJONQJOSJAUSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.64, ALogP 1.81, HBA 8, HBD 3, PSA 130.83, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)cc1
InChIKey: MSZBMHGVHMVLSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.64, ALogP 1.81, HBA 8, HBD 3, PSA 130.83, QED 0.41
Compound (SMILES): CN1CC(C2=NCCN2)Oc2c1ccc1ccccc21
InChIKey: ANGBRAHAKSFWER-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 267.33, ALogP 2.04, HBA 4, HBD 1, PSA 36.86, QED 0.86
Compound (SMILES): CN1CC(C2=NCCN2)Oc2cc3c(cc21)CCCC3
InChIKey: PYSXCISDOZYQHZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 271.36, ALogP 1.76, HBA 4, HBD 1, PSA 36.86, QED 0.85
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL expressed in Escherichia coli BL21 infected with T7 phage by qPCR method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): N[C@H]1C[C@@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-WHFBIAKZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of human Histamine H1 receptor using [3H]pyrilamine
Measurement: EC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: BYERREGDQUCYJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 327.39, ALogP 0.72, HBA 5, HBD 3, PSA 132.35, QED 0.71
Compound (SMILES): CN1C[C@H](CN2CC(=O)NC2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: VXIHQTMCLKWCBN-DJSGYFEHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 338.41, ALogP 1.68, HBA 3, HBD 2, PSA 68.44, QED 0.82
Compound (SMILES): c1cc2c3c(c1)OC(C1=NCCN1)CN3CCC2
InChIKey: PKQKKYYDWMTZCD-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 243.31, ALogP 1.2, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: HBVCBMSBBJBRRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 251.29, ALogP -1.53, HBA 7, HBD 3, PSA 141.06, QED 0.55
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(=O)O)c1OC
InChIKey: WQLAOYIDSJBSPE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Binding affinity against Dihydrofolate reductase of rat liver
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 376.41, ALogP 1.88, HBA 8, HBD 3, PSA 142.81, QED 0.53
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(N)cc1
InChIKey: BKCXBMXTXLGZCV-MDWZMJQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 349.42, ALogP -1, HBA 8, HBD 2, PSA 150.5, QED 0.68
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CNC[C@@H]1O
InChIKey: MRFFNLOQLBWKPJ-UNTFVMJOSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus niger
UniProt: P29853
Assay: Compound was tested for inhibition of beta-galactosidase from aspergillus niger.
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NSC(=S)N2CCOCC2)cc1Cl
InChIKey: IGUSPASPSULBFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 446.99, ALogP 0.31, HBA 8, HBD 3, PSA 144.82, QED 0.44
Compound (SMILES): c1ccc2nc(C3=NCCN3)ccc2c1
InChIKey: OSUVWJGCKQEMHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Binding affinity to MAOA imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 197.24, ALogP 1.58, HBA 3, HBD 1, PSA 37.28, QED 0.75
Compound (SMILES): CC(=O)NC(=S)NC[C@@H]1C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: KUUURIADAZPOIK-POZUXBRTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.6, ALogP 3.44, HBA 3, HBD 3, PSA 60.16, QED 0.66
Compound (SMILES): CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: XEMCUJCVRDSIHH-YFVAEKQCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.58, ALogP 2.64, HBA 4, HBD 2, PSA 71.68, QED 0.75
Compound (SMILES): O=C(O)CN1C(=O)c2cccc3cc(C(=O)CBr)cc(c23)C1=O
InChIKey: UAHSXUKOQGHLFG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was evaluated for the inhibition of Rat kidney Aldehyde reductase (RKALR)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.16, ALogP 2.1, HBA 4, HBD 1, PSA 91.75, QED 0.5
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1OC
InChIKey: AZYWPDSAUZNMBA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Binding affinity against Dihydrofolate reductase of rat liver
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 390.44, ALogP 2.27, HBA 8, HBD 3, PSA 142.81, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1
InChIKey: HLVQBOYEHQRWHG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 462.58, ALogP 3.25, HBA 7, HBD 1, PSA 70.57, QED 0.48
Compound (SMILES): CCCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: WLHKECSKEZIEND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 302.46, ALogP 5.42, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): O=C(Oc1ccccc1)C1CC2(CO)C(=O)N(CCCCc3ccccc3)CC(=O)N2C1c1ccco1
InChIKey: FWCXYHVYHGSMPI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against Human Hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by HSL [14 C] cholesteryl oleate assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 502.57, ALogP 3.37, HBA 6, HBD 1, PSA 100.29, QED 0.27
Compound (SMILES): CCN(C)C(=S)SNc1ccc(S(N)(=O)=O)cc1
InChIKey: RIRLIXYKBJQYTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 305.45, ALogP 1.63, HBA 5, HBD 2, PSA 75.43, QED 0.65