lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)s1
InChIKey: PKIBTPDYAFKEOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.34, ALogP 0.54, HBA 7, HBD 2, PSA 132.11, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: UTHIXVNTGHQWPR-YTCPBCGMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 689.86, ALogP 2.53, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(c3ccno3)=CCC12
InChIKey: ODOKPGQFNOPGEE-OWFQWTQZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 337.46, ALogP 5.2, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): CCCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12
InChIKey: WVMANZPBOBRWCB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/CycE using HHASPRK as substrate by ESI-MS analysis
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 281.36, ALogP 3.98, HBA 3, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): CCCCNC(=O)Oc1ccc2cc(Br)ccc2c1
InChIKey: HPNBLXPEHNOSCV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membrane
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 322.2, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc2cccc(Br)c2c1
InChIKey: XPXJYHQENPSHOH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membrane
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 348.24, ALogP 5.02, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)CC(=O)[C@H]1CCC2C3CNC4=C(Br)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: CXOGVWIYGNWLIB-WJNXFHOPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 436.43, ALogP 5.24, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): N=C(N)N(CCCCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIKey: ZRIVDXCYPBUSKL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 350.94, ALogP 4.08, HBA 2, HBD 2, PSA 56.35, QED 0.38
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: SQTYAMAJWBEMLU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in intestinal microsomes of cholesterol fed rabbits
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 452.71, ALogP 7.31, HBA 3, HBD 2, PSA 75.27, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: PVMMLRYMYJEYSL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in intestinal microsomes of cholesterol fed rabbits
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 556.86, ALogP 9.83, HBA 3, HBD 2, PSA 75.27, QED 0.18
Compound (SMILES): Cc1cccc(OC(=O)NC2CCCCC2)c1
InChIKey: HVJIDJLSBZMPDP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membrane
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 233.31, ALogP 3.42, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccccc1
InChIKey: GJQFJYAVSJYAOW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membrane
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 219.28, ALogP 3.11, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: LUUWMSVHLRNASS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 412.39, ALogP 1.41, HBA 4, HBD 2, PSA 106.33, QED 0.55
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(N)=O
InChIKey: ILLYSIXRHPOKIQ-VMPITWQZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Binding affinity to DENV2 NS2B/NS3 protease assessed as inhibition constant
Measurement: Ki = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 188.19, ALogP 0.78, HBA 3, HBD 2, PSA 87.11, QED 0.53
Compound (SMILES): C(=C/c1ccccc1)\COCC1CCN(Cc2cccc3ccccc23)CC1
InChIKey: QQVFBNYVCSFHMT-JXMROGBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.52, ALogP 5.78, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): CC(C)CC(=O)[C@H]1CCC2C3CN(C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: ZJWSEMRSCBPWPD-DCRVZYSOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 371.57, ALogP 4.86, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): N=C(NCCCCCN1CCCCCC1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: KGARYFZDSVTHOD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 374.62, ALogP 4.36, HBA 2, HBD 3, PSA 51.15, QED 0.34
Compound (SMILES): Cc1cccc(Cl)c1Nc1ccccc1CC(=O)O
InChIKey: PQOGEFXKUUCLAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 275.74, ALogP 4.02, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(N[C@@H]1CS(=O)(=O)CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XBPFVZLERGRBPY-XMSQKQJNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.17
Compound (SMILES): C(=C/c1ccccc1)\COCC1CCN(CCCc2ccccc2)CC1
InChIKey: XSRZDWFALCQUFX-RIYZIHGNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 349.52, ALogP 5.06, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): N=C(NCCCCCN1CCCCC1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: ZCCAEGCGVMXQSJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 360.59, ALogP 3.97, HBA 2, HBD 3, PSA 51.15, QED 0.35
Compound (SMILES): CC(C)CC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: XUEIZFLCTVGAEF-PAJIOFOTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 357.54, ALogP 4.52, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIKey: KPHWPUGNDIVLNH-UHFFFAOYSA-M
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)CCNC(=O)OCc2ccc(COC(=O)NCCC(=O)NCc3ccc(NC(=N)N)cc3)cc2)cc1
InChIKey: QKOSVMOEBWMQSO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory potency against trypsin
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 660.74, ALogP 2.16, HBA 8, HBD 10, PSA 258.66, QED 0.08
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)CNC(=O)OCc2ccc(COC(=O)NCC(=O)NCc3ccc(NC(=N)N)cc3)cc2)cc1
InChIKey: WIQTYQCYQVCCGF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory potency against trypsin
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 632.68, ALogP 1.38, HBA 8, HBD 10, PSA 258.66, QED 0.09
Compound (SMILES): O=C(NCc1ccccc1)N1CCN(C(=O)O[C@H]2CCC[C@@H](OC(=O)N3CCN(C(=O)NCc4ccccc4)CC3)CCC2)CC1
InChIKey: QYWNCNJGCKTVTQ-RNPORBBMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory potency against thrombin
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 634.78, ALogP 4.41, HBA 6, HBD 2, PSA 123.76, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1
InChIKey: KSLIFUYWHHVFOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 503.46, ALogP 2.94, HBA 5, HBD 3, PSA 135.43, QED 0.35
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)c1c(F)c(F)cc(F)c1F
InChIKey: QGSOGWMSZGIIKI-SXGWCWSVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 370.31, ALogP 0.43, HBA 6, HBD 1, PSA 107.41, QED 0.61
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCNC1N2
InChIKey: JZTYZCGIRWVERO-GLGOKHISSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against plasma Butyrylcholinesterase (BChE) in humans.
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 247.3, ALogP 1.41, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1F)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: DDUBVTHFQJYKCN-YTCPBCGMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 707.85, ALogP 2.67, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccs1
InChIKey: WQKHTLYMGJLKGP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 288.16, ALogP 4.09, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccn1
InChIKey: AYESWZOXRIYADI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.13, ALogP 4.03, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CCN(CC)COc1ccc(CC(C)(C(=O)NO)S(=O)(=O)c2ccc(-c3ccco3)cc2)cc1
InChIKey: BLCLPMFYNMXITO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.59, ALogP 3.91, HBA 7, HBD 2, PSA 109.08, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN3CCOCC3)cc2)C(=O)NO)cc1
InChIKey: KDJZFDKCOPXERM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 478.57, ALogP 1.69, HBA 8, HBD 2, PSA 114.4, QED 0.39
Compound (SMILES): C[C@]12CCNC1Nc1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: ZTNAPMRRYAYAIK-UHUGOGIASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against plasma Butyrylcholinesterase (BChE) in humans.
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 309.37, ALogP 3.3, HBA 4, HBD 3, PSA 62.39, QED 0.8
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2C
InChIKey: PIJVFDBKTWXHHD-AWKYBWMHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human Butyrylcholinesterase
Measurement: IC50 = 2489 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)C12
InChIKey: PBHFNBQPZCRWQP-ROPPNANJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human Butyrylcholinesterase
Measurement: IC50 = 23490 nM (pChEMBL 4.630000114440918)
Descriptors: MW 337.42, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): C=CCc1cc2ccc(=O)oc2cc1O
InChIKey: WYLTUGMQOSFQPX-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 202.21, ALogP 2.23, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): C=CC(C)(C)Oc1ccc2ccc(=O)oc2c1
InChIKey: LWWZIEULOBGMNK-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 230.26, ALogP 3.14, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)C(Cc2cccnc2)(CC(C)C)C(=O)NO)cc1
InChIKey: OQOVBCVMAHMMFY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.48, ALogP 2.4, HBA 6, HBD 2, PSA 105.59, QED 0.53
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1
InChIKey: IOUQKHPLPLPITI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.68, ALogP 4.01, HBA 7, HBD 2, PSA 105.17, QED 0.23
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: FMINZTNMQYSSFY-ILAFJMMVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 450.67, ALogP 4.99, HBA 3, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): Cc1cccc(C)c1Nc1ccccc1CC(=O)O
InChIKey: ICJTVRXTYOYEOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 255.32, ALogP 3.67, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nccs2)cc1
InChIKey: ORJYLMNCIRRJGS-OIFRRMEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 714.87, ALogP 2.4, HBA 9, HBD 6, PSA 220.02, QED 0.04
Compound (SMILES): OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CC(Cc1ccc(OCCN2CCCCC2)cc1)(C(=O)NO)S(=O)(=O)c1cccs1
InChIKey: JEALYKJUQQXXBO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.6, ALogP 2.89, HBA 7, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): O=Cc1c2n(c3ccccc13)CCNCC2
InChIKey: OFYVZJDMJKZFCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 214.27, ALogP 1.6, HBA 3, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): N=C(N)N(CCCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIKey: RBTAQAYFOYCRJJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 336.91, ALogP 3.69, HBA 2, HBD 2, PSA 56.35, QED 0.41
Compound (SMILES): N=C(NCCCCCN1CCCCCCC1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: NAHNQPLOTRBKBB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 388.64, ALogP 4.75, HBA 2, HBD 3, PSA 51.15, QED 0.32
Compound (SMILES): C#CCOc1ccc2ccc(=O)oc2c1
InChIKey: IEHFVZKMAOKFTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 200.19, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.55
Compound (SMILES): CC(Cc1ccccc1)(C(=O)NO)S(=O)(=O)c1cccs1
InChIKey: UQRFKNRXERPSMG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 325.41, ALogP 2.03, HBA 5, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): NC(=O)c1c2n(c3ccccc13)CCNCC2
InChIKey: DMNQQBQWVGBRRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 229.28, ALogP 0.89, HBA 3, HBD 2, PSA 60.05, QED 0.76
Compound (SMILES): CC1=C2N(C)CC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)NC(C)(C)C)[C@@]2(C)CCC1=O
InChIKey: GZMHUKMSMHOGAI-KBJYQBAWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 400.61, ALogP 4.55, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)NC(C)(C)C)[C@@]2(C)CCC1=O
InChIKey: WKVCWVDKNDNMPA-SLIAHGBOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 386.58, ALogP 4.21, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): N=C(N)c1ccc(CCNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: YYJPEOLRXKZPOR-MEKGRNQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory potency against thrombin
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 746.91, ALogP 3.06, HBA 8, HBD 6, PSA 223.5, QED 0.16
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C
InChIKey: VUTJSJLMAPBIJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity pKi for 5-hydroxytryptamine 1D receptor was measured in calf caudate homogenate
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 1.54, HBA 5, HBD 2, PSA 94.74, QED 0.53
Compound (SMILES): N=C(N)N(CCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIKey: FTHXKEAXVQNIQN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 322.88, ALogP 3.3, HBA 2, HBD 2, PSA 56.35, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCS(=O)(=O)N(Cc1ccccc1)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: CGYLODLUAPJLDK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in intestinal microsomes of cholesterol fed rabbits
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 570.88, ALogP 10, HBA 3, HBD 1, PSA 66.48, QED 0.17
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCO2)CCNCC1
InChIKey: KMVAXNRPZRSLSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 228.29, ALogP 1.72, HBA 3, HBD 1, PSA 26.19, QED 0.74
Compound (SMILES): c1ccc2c(c1)CC1CCNCCN21
InChIKey: IDIURBHXVXVMFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 188.27, ALogP 1.41, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc2ccccc2c1
InChIKey: ZYHUWMGJJOBBCF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membrane
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 269.34, ALogP 4.26, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): N#Cc1c2n(c3ccccc13)CCNCC2
InChIKey: XGGUCZZULJWRBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 211.27, ALogP 1.66, HBA 3, HBD 1, PSA 40.75, QED 0.72
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2Cc1ccccc1
InChIKey: YSZQKPILONCHJM-GPNIZQGCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against plasma Butyrylcholinesterase (BChE) in humans.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 427.55, ALogP 4.91, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CC(C)=CCNc1nc(N)nc2c1ncn2C(C)C
InChIKey: UERXIZBWOGYARW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of Mitogen-activated protein kinase 3 (MAPK-ERK1)
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 260.35, ALogP 2.37, HBA 6, HBD 2, PSA 81.65, QED 0.82
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=C(CN(C)C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: XJABMIVRKIDJCJ-WMMRQDBBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 429.65, ALogP 3.7, HBA 4, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): N=C(N)N(CCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIKey: AYQFYQSFUHBJIJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 308.86, ALogP 2.91, HBA 2, HBD 2, PSA 56.35, QED 0.46
Compound (SMILES): c1ccc2c3c([nH]c2c1)CCNCC3
InChIKey: NGUNYFTXLWTSNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 186.26, ALogP 1.86, HBA 1, HBD 2, PSA 27.82, QED 0.65
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3NC12
InChIKey: AGMUUBYEBVEYGU-NNBQYGFHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human Butyrylcholinesterase
Measurement: IC50 = 516.3 nM (pChEMBL 6.289999961853027)
Descriptors: MW 323.4, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): CCCCCCCCCCS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: IGVWYNFXUWOMAD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in intestinal microsomes of cholesterol fed rabbits
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 424.65, ALogP 6.53, HBA 3, HBD 2, PSA 75.27, QED 0.35
Compound (SMILES): Clc1ccc(-c2cc(Cl)cc3c2N2CCNCCC2C3)c(Cl)c1
InChIKey: CXYZMDKHIFXQGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 367.71, ALogP 5.04, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): CCCOn1c(Sc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIKey: MCGROHSXZUTEGF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on Moloney Murine Leukemia virus (mo-MuLv) recombinant reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.47, ALogP 3.27, HBA 5, HBD 1, PSA 64.09, QED 0.81
Compound (SMILES): N=C(N)NCC1COc2ccccc2O1
InChIKey: HIUVKVDQFXDZHU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP 0.31, HBA 3, HBD 3, PSA 80.36, QED 0.48
Compound (SMILES): Sc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: QJMFHEHQAWFOPG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 226.3, ALogP 3.31, HBA 3, HBD 1, PSA 17.82, QED 0.63
Compound (SMILES): C=CCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: GVNFMUIESFTDEE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 250.3, ALogP 3.59, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): CCCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: WVIHMNHJKYEWJL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.34, ALogP 4.2, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(N)=O
InChIKey: AXCUYEJNXUJBEN-ZHAMKKIJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain using surface plasmon resonance (SPR) assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 673.61, ALogP -1.08, HBA 9, HBD 9, PSA 300.85, QED 0.07
Compound (SMILES): N#CC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: HNPNRIJYHXVTGR-KMDXXIMOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 638.78, ALogP 1.2, HBA 9, HBD 6, PSA 220.02, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: HJWCYHZAFORQQC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in intestinal microsomes of cholesterol fed rabbits
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 508.81, ALogP 8.87, HBA 3, HBD 2, PSA 75.27, QED 0.18
Compound (SMILES): Fc1ccc(-c2cc(Cl)cc3c2N2CCNCCC2C3)cc1
InChIKey: WGZYUWZOKGMQLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 316.81, ALogP 3.87, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): Fc1ccccc1-c1cc(Cl)cc2c1N1CCNCCC1C2
InChIKey: WXBGLLVFVWSXON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 316.81, ALogP 3.87, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CCCN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)N(CC)CC)[C@@]2(C)CCC(=O)C=C12
InChIKey: OCZSFVBWWMYLHE-AIUGTSNISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 414.63, ALogP 4.89, HBA 3, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(C)C4=CC(=O)C5CC5[C@]4(C)C3CC[C@@]21C
InChIKey: KQVMMYGAEIWJBI-TVQLATCDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.59, ALogP 3.97, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
InChIKey: NQVIIUBWMBHLOZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full-length recombinant human PDE2A using [3H]-cGMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: GHGYBWDQDIPKMV-NIJHCXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 1032.26
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)N(C)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: OPRAXYJALAOQTO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in intestinal microsomes of cholesterol fed rabbits
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 466.73, ALogP 7.65, HBA 3, HBD 1, PSA 66.48, QED 0.27
Compound (SMILES): N=C(NCCCCCN1CCCC1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: RIUOTNIKARJYGR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 346.56, ALogP 3.58, HBA 2, HBD 3, PSA 51.15, QED 0.36
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Cl)cc21
InChIKey: XEAADXLKWPGODO-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Functional activity against human 5-hydroxytryptamine 2B receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 210.71, ALogP 2.05, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(Cc4ccccc4)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: HMRDIUPRZAHDHF-YQYNSTMXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.68, ALogP 5.68, HBA 3, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): CSc1ccc2c(c1)N(C[C@H](C)N)CC2
InChIKey: MBDXWHFBIOEOHU-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Functional activity against human 5-hydroxytryptamine 2B receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 222.36, ALogP 2.12, HBA 3, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): Cc1ccccc1-c1cc(Cl)cc2c1N1CCNCCC1C2
InChIKey: ZYPZBXUONFYJKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 312.84, ALogP 4.04, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CCOc1ccc(-c2cc(Cl)cc3c2N2CCNCCC2C3)cc1
InChIKey: JDHYHXHAIHIWQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 342.87, ALogP 4.13, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PLSQJQBMTUJOLL-CYBMUJFWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.88, ALogP 3.99, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): COc1ccc(CNc2nc(N3CCN(C)CC3)nc3c2ncn3C(C)C)cc1
InChIKey: UQBGQWFIFPRMQE-UHFFFAOYSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Mus musculus
UniProt: P49891
Assay: Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.51, ALogP 2.78, HBA 8, HBD 1, PSA 71.34, QED 0.69
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=CC(=O)C(C)C[C@]4(C)C3CC[C@@]21C
InChIKey: XOISNQGKACZMII-DCOFRWKMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 386.58, ALogP 4.02, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(CC(=O)O)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: KEDFPNVIMRWWGW-YMYWZCFKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 430.59, ALogP 3.57, HBA 4, HBD 1, PSA 77.92, QED 0.72
Compound (SMILES): CCC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)N(CC)CC)[C@@]2(C)CCC1=O
InChIKey: JUWFKXUAXIZLAM-YMYWZCFKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.61, ALogP 4.55, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(Cl)cc21
InChIKey: OKTLNQVSINRJKA-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Functional activity against human 5-hydroxytryptamine 2B receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 228.7, ALogP 2.19, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): Clc1cc2c(c(-c3ccccc3Cl)c1)N1CCNCCC1C2
InChIKey: PJATZGLSONELKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 333.26, ALogP 4.38, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): Oc1ccc(C[C@H]2CCCN2CCCCCCN2CCC[C@@H]2Cc2ccc(O)c(O)c2)cc1O
InChIKey: VQJOREUOQIWUDM-DNQXCXABSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membranes using [3H]spiperone
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 468.64, ALogP 4.78, HBA 6, HBD 4, PSA 87.4, QED 0.28
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OC[C@H]4CO4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: MRMVSXBCKQGIRC-LDYNJOKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 0.5 nM [3H]bremazocine from guinea pig brain membrane opioid receptor kappa with 100 nM DAGO and 100 nM DPDPE
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 399.49, ALogP 1.74, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): CCCCN1CCCC1Cc1ccc(O)c(O)c1
InChIKey: KPEGJUMHLTXVJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membranes using [3H]spiperone
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 249.35, ALogP 2.9, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): N=C(NCCCN1CCCC1)NCCc1ccc(Cl)cc1
InChIKey: ICUGLXSIMKVRFS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 308.86, ALogP 2.48, HBA 2, HBD 3, PSA 51.15, QED 0.41
Compound (SMILES): N=C(NCCCCCN1CCCC1)NCc1ccc(Cl)cc1
InChIKey: RTXRXZSVISGTAM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 322.88, ALogP 3.22, HBA 2, HBD 3, PSA 51.15, QED 0.39
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: NZUFHNXGURICPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 462.58, ALogP 0.06, HBA 9, HBD 3, PSA 164.45, QED 0.45
Compound (SMILES): CCSc1ccc2c(c1)N(C[C@H](C)N)CC2
InChIKey: ZATISPXVUJXJRK-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Functional activity against human 5-hydroxytryptamine 2B receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 236.38, ALogP 2.51, HBA 3, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Br)cc21
InChIKey: QGRQJMXAQYGAKK-QMMMGPOBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.16, ALogP 2.16, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): COC(=O)c1cc2c(cc1OC)ncn2-c1ccccc1
InChIKey: AIARRPNZZRCXGD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.3, ALogP 2.82, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): N=C(NCCCCN1CCCC1)NCc1ccc(Cl)cc1
InChIKey: SSNHFYZOWVQRNS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 308.86, ALogP 2.83, HBA 2, HBD 3, PSA 51.15, QED 0.41
Compound (SMILES): CSc1cc2c(cc1F)CCN2C[C@H](C)N
InChIKey: IGAAICGMRRWZJW-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Functional activity against human 5-hydroxytryptamine 2B receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 240.35, ALogP 2.26, HBA 3, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl
InChIKey: KRVOJOCLBAAKSJ-KSSFIOAISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration required for displacing radioligand [3H]SPI from DA D-2 receptor
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCCCNC(=O)Oc1ccc(F)cc1
InChIKey: BBRKGHBKCGBRNK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membrane
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 211.24, ALogP 2.71, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CCCCNC(=O)Oc1ccc(OCc2ccccc2)cc1
InChIKey: HWXVDEAMULKKDC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membrane
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 299.37, ALogP 4.15, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(C#N)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: XAHZNXCLIADPOW-DCRVZYSOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 397.56, ALogP 3.96, HBA 4, HBD 0, PSA 64.41, QED 0.68
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=C(Cl)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: KTLYVMHWENVCAM-WJNXFHOPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 407, ALogP 4.34, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc23)cc1F
InChIKey: MISABCOQMALEGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-1 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.44, ALogP 5.32, HBA 4, HBD 0, PSA 56.51, QED 0.47
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1C
InChIKey: WPXHLCRXNRVXOL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.29, ALogP 3.34, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1CO
InChIKey: LGRRHBCWSVNDAX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 254.29, ALogP 2.53, HBA 4, HBD 1, PSA 47.28, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C)c2C(=O)NO)cc1
InChIKey: WTWNYQALQSSSPL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 426.49, ALogP 3.52, HBA 5, HBD 2, PSA 95.94, QED 0.45