lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)Cc1ccc2c(c1)CN(S(C)(=O)=O)C2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: IOMBTJHDNAUCSO-HSZRJFAPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory constant against human Opioid receptor delta 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 1496 nM (pChEMBL 5.829999923706055)
Descriptors: MW 441.6, ALogP 2.8, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): O=C(/C=C/c1nc2ccccc2[nH]1)c1c(O)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: SBOKKVUBLNZTCT-OUKQBFOZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 425.88, ALogP 6.03, HBA 4, HBD 2, PSA 78.87, QED 0.27
Compound (SMILES): CCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: NUBPKIDPDKOTSM-BJKOFHAPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory constant against human Opioid receptor delta 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 473.64, ALogP 2.32, HBA 5, HBD 2, PSA 89.95, QED 0.52
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIKey: KROKICGNSBBBTA-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 418.55, ALogP 3.71, HBA 7, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): O=C(O)c1cc(Cl)ccc1O
InChIKey: NKBASRXWGAGQDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by uncompetitive Lineweaver-Burke plot
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 172.57, ALogP 1.74, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: GOTATFFBYNVNIS-UONOGXRCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 328.32, ALogP 0.79, HBA 4, HBD 3, PSA 106.94, QED 0.77
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: RVSLLQIPFFIMSB-KPKJPENVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory concentration against 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells using [3H]mesulergine
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 472.51, ALogP 5.09, HBA 5, HBD 1, PSA 57.7, QED 0.46
Compound (SMILES): Cc1c(F)cccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: QEWCDBOSGBDOOY-UZLBHIALSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of trypsin-activated recombinant human collagenase 1 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured after 20 mins by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.53, ALogP 2.37, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: HLZPUXJHOJGNRM-FCHUYYIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory constant against human Opioid receptor delta 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 445.59, ALogP 1.54, HBA 5, HBD 2, PSA 89.95, QED 0.61
Compound (SMILES): CNC(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)cc1
InChIKey: VHFKZQZMAGFMSY-JOCHJYFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminomethyl-coumarin) as substrate
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 408.55, ALogP 2.95, HBA 3, HBD 2, PSA 64.68, QED 0.71
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccccc3Br)cc2)[C@H]1C(=O)NO
InChIKey: MRBPTYYVXXZQBB-BEFAXECRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of trypsin-activated recombinant human collagenase 1 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured after 20 mins by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.41, ALogP 2.68, HBA 6, HBD 3, PSA 116.17, QED 0.4
Compound (SMILES): CCSc1ccc(CC(C)N)cc1
InChIKey: WOBAXWXQKSIHCH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 195.33, ALogP 2.69, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: DUHUCHOQIDJXAT-OLVMNOGESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.48, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): O=C(O)[C@H]1NCCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: NVDOAEUQMOJQDI-JKSUJKDBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.42, ALogP 0.85, HBA 5, HBD 3, PSA 124.01, QED 0.69
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2cc(Br)ccc2-3)[C@H]1C(=O)O
InChIKey: HRIUAKLNJFGFHN-ZWKOTPCHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 459.3, ALogP 2.17, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): O=C1NC[C@@]2(CN3CCC2CC3)O1
InChIKey: TYAGAVRSOFABFO-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR
Measurement: Kd = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 182.22, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCCN(CCC)[C@H]1CCn2cccc2C1
InChIKey: BCXCDTKLXHURCX-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 220.36, ALogP 2.92, HBA 2, HBD 0, PSA 8.17, QED 0.74
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3ccc4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: VVUAQPXBYDYTDF-ZWKOTPCHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KSSFIOAISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=C1[C@@H]2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1
InChIKey: CTZWGZSINBFHFD-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: In vitro inhibition of [3H]LY-278584 binding to 5-hydroxytryptamine 3 receptor in rat cerebral cortex membranes
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.48, ALogP 1.75, HBA 4, HBD 0, PSA 47.1, QED 0.82
Compound (SMILES): CC1(C(=O)OC(=O)C2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCCC2(C)c3cc(O)ccc3CCC12
InChIKey: CXSWMXMKWWOTPK-PZXRDPTESA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration for cofactor association with recombinant liver X receptor-beta
Measurement: EC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 530.71, ALogP 6.89, HBA 5, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): O=C(O)[C@@H]1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: IWWXIZOMXGOTPP-QZTJIDSGSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: MEHHCBRCXIDGKZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogenic activity at ERalpha in human Ishikawa cells assessed as induction of alkaline phosphatase activity using p-nitrophenol as substrate treated for 96 hrs followed by substrate addition by spectrophotometric method
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 338.36, ALogP 4.09, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2ccccc2-3)[C@H]1C(=O)O
InChIKey: PJJUPJRHTRONSU-ZWKOTPCHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.4, ALogP 1.4, HBA 4, HBD 3, PSA 106.94, QED 0.74
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C#N)ccc2C1
InChIKey: VQEFMIATWHWTNX-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Effective concentration to stimulate rat Dopamine receptor D2S mediated [3H]thymidine incorporation into growing cells using mitogenesis assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 245.37, ALogP 2.8, HBA 3, HBD 0, PSA 31.96, QED 0.8
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: SSOLNOMRVKKSON-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.74, ALogP 2.21, HBA 2, HBD 5, PSA 83.79, QED 0.41
Compound (SMILES): O=C(O)[C@H]1NCCN(Cc2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: HMWHYVPVLJQNRD-RBUKOAKNSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 364.4, ALogP 2.3, HBA 4, HBD 3, PSA 89.87, QED 0.62
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc(Cl)s1
InChIKey: VEZBOQCTMXVJAG-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.8, ALogP 2.82, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(ccc4cc(Br)ccc43)c2)[C@H]1C(=O)O
InChIKey: XRYANSHQGSXETP-ZWKOTPCHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.28, ALogP 2.71, HBA 4, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: TZKJHTCXJGVDCI-JKSUJKDBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 354.36, ALogP 1.31, HBA 4, HBD 3, PSA 106.94, QED 0.76
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)cc1Cl)P(=O)(O)O
InChIKey: KASHBTOPZJTDFP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21
InChIKey: OENDJQYCPXNUJP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal brain cells
Measurement: EC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 451.91, ALogP 3.79, HBA 9, HBD 1, PSA 97.31, QED 0.31
Compound (SMILES): O=C(C(=O)c1ccccc1Cl)c1ccccc1Cl
InChIKey: VOSNNSVWVJFJCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 279.12, ALogP 4.06, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)c(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: HKCGVSYYAMBCJV-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 412.73, ALogP 4.93, HBA 6, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): CC1CCC(=O)C1=O
InChIKey: OACYKCIZDVVNJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.13, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): CC1C(=O)CCC1=O
InChIKey: HXZILEQYFQYQCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.13, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): C[C@@H]1CC(N)=N[C@@H]2CCC[C@H]12
InChIKey: JABSMABHPFQNPH-BWZBUEFSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 152.24, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): O=C(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1O
InChIKey: NGWYJYHAFLMHNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 274.23, ALogP 1.57, HBA 6, HBD 4, PSA 115.06, QED 0.5
Compound (SMILES): CC(=O)C(=O)c1ccccc1
InChIKey: BVQVLAIMHVDZEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 148.16, ALogP 1.46, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): CC(=O)C(C)=O
InChIKey: QSJXEFYPDANLFS-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 86.09, ALogP 0.16, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: QDCKVAZDINMMHO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using 4-MUA (4-methylumbelliferone acetate)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 244.68, ALogP 3.41, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccc(Cl)cc2)cc1
InChIKey: FKOYORNUXJRIQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 258.7, ALogP 3.71, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): COc1ccc(C(=O)C(O)c2ccc(OC)cc2)cc1
InChIKey: LRRQSCPPOIUNGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 272.3, ALogP 2.62, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): C#CCCCn1c(Sc2ccccc2OC)nc2c(N)ncnc21
InChIKey: CKJUAZRELOOOMQ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 339.42, ALogP 2.98, HBA 7, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): O=C(C(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIKey: SGKVXDKTNJHBCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 300.23, ALogP 2.57, HBA 6, HBD 0, PSA 120.42, QED 0.36
Compound (SMILES): O=C(C(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: IVUXDMQTCNWTDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 226.23, ALogP 2.46, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): O=C(C(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: FGSBLNUFHHXQKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 332.22, ALogP 1.98, HBA 8, HBD 2, PSA 160.88, QED 0.36
Compound (SMILES): CN(C)c1ccc(C(O)C(=O)c2ccccc2)cc1
InChIKey: DGPYFXUBTULRPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 2.67, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nn12
InChIKey: FLHRNVLCKMTQAP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.72, ALogP 1.96, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): C#CCCCn1c(Sc2ccccc2OC(F)(F)F)nc2c(N)ncnc21
InChIKey: KMLKYPXEIVGNDC-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 393.39, ALogP 3.87, HBA 7, HBD 1, PSA 78.85, QED 0.51
Compound (SMILES): O=S(=O)(Cc1ccccc1)Cc1ccccc1
InChIKey: AWHNUHMUCGRKRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.33, ALogP 2.8, HBA 2, HBD 0, PSA 34.14, QED 0.83
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIKey: XCTYLCDETUVOIP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12
InChIKey: VHRSUDSXCMQTMA-UHFFFAOYSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.48, ALogP 1.8, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=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](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: RZHKDBRREKOZEW-AAXZNHDCSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 4 expressed in CCL39 cells; (n=6)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1421.66
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: QVFLVLMYXXNJDT-CSBVGUNJSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 4 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1435.65
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21
InChIKey: FJDWNDYYMRLXGQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal heart cells
Measurement: EC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 433.92, ALogP 3.65, HBA 9, HBD 1, PSA 97.31, QED 0.42
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccccc2Cl)cc1OC
InChIKey: ULVSCSFZMZRZHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 304.73, ALogP 3.42, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): O=C(C(=O)c1ccc(CBr)cc1)c1ccccc1
InChIKey: QELAVTMDKHSMOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.15, ALogP 3.65, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): CC1C(=O)CCCC1=O
InChIKey: VSGJHHIAMHUZKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 126.16, ALogP 0.94, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): CC1CC(C)(C)CC(=O)C1=O
InChIKey: WEUZZYGESXCTCU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 154.21, ALogP 1.58, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)ccc2Cl)nc2c(N)ncnc21
InChIKey: QGGASVLFFHJUTI-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 378.29, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21
InChIKey: COCHTDZHHBDUTK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal heart cells
Measurement: EC50 = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 369.45, ALogP 2.99, HBA 8, HBD 1, PSA 88.08, QED 0.51
Compound (SMILES): COc1ccc(-c2nn3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: PKJGSRHYDOGGLB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 308.3, ALogP 1.31, HBA 6, HBD 1, PSA 80.87, QED 0.61
Compound (SMILES): C#CCCCn1c(Sc2ccc(OC)cc2)nc2c(N)ncnc21
InChIKey: VTZYLBYFMKUSRJ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 339.42, ALogP 2.98, HBA 7, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): O=C(C(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: BRKULQOUSCHDGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.21, ALogP 3.03, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: XMAWUPHYEABFDR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using 4-MUA (4-methylumbelliferone acetate)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 279.12, ALogP 4.06, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C
InChIKey: UJARQLWFLLIFBN-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using 4-MUA (4-methylumbelliferone acetate)
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 238.29, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: NTINAJCDYRYMML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 240.26, ALogP 2.76, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): COC(OC)(C(=O)c1ccccc1)c1ccccc1
InChIKey: KWVGIHKZDCUPEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 256.3, ALogP 3.02, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCC(=O)C(C)=O
InChIKey: TZMFJUDUGYTVRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 100.12, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: GPDKREBNFFEDHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 255.23, ALogP 2.66, HBA 4, HBD 0, PSA 77.28, QED 0.36
Compound (SMILES): O=C(C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIKey: LPUHARRFIWFXIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 472.41, ALogP 6.71, HBA 2, HBD 0, PSA 34.14, QED 0.16
Compound (SMILES): O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1
InChIKey: FUEGWHHUYNHBNI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 342.35, ALogP 3.82, HBA 4, HBD 0, PSA 68.28, QED 0.5
Compound (SMILES): CC(=O)CC(C)=O
InChIKey: YRKCREAYFQTBPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 100.12, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): O=C(C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIKey: PEQXAMVWTHOPJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 300.23, ALogP 2.57, HBA 6, HBD 0, PSA 120.42, QED 0.36
Compound (SMILES): O=C1C(=O)C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: VRGCYEIGVVTZCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CC1NC(=O)C(=O)OC1C
InChIKey: RVXHYESVPAJQTO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 143.14, ALogP -0.56, HBA 3, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(F)c(F)c2)CC1
InChIKey: RZWIBVNDYKVOQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 391.46, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(O)c(O)c2O
InChIKey: AHKDJQYHVWSRLT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Mcl-1 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 1211 nM (pChEMBL 5.920000076293945)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.53
Compound (SMILES): O=C(C(=O)c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1
InChIKey: FMFHXBPXDZLEKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: MWJHDSAAGSURCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP 2.45, HBA 3, HBD 1, PSA 71.44, QED 0.67
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: ZFLBRINMIQTFNB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 339.5 nM (pChEMBL 6.46999979019165)
Descriptors: MW 278.27, ALogP 1.3, HBA 5, HBD 1, PSA 71.64, QED 0.57
Compound (SMILES): OC(c1ccccc1)C(O)c1ccccc1
InChIKey: IHPDTPWNFBQHEB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 214.26, ALogP 2.45, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: CHQPOBHNDRMXFK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 312.72, ALogP 1.96, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): C#CCCCn1c(Sc2ccc(OC)cc2OC)nc2c(N)ncnc21
InChIKey: BDQMRYKMWJKJAL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.45, ALogP 2.99, HBA 8, HBD 1, PSA 88.08, QED 0.51
Compound (SMILES): COc1cc(Sc2nc3c(N)nc(F)nc3n2CCOC(C)C)c(Cl)c(OC)c1OC
InChIKey: LJXZFKAGNMPIEM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal heart cells
Measurement: EC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 471.94, ALogP 3.8, HBA 10, HBD 1, PSA 106.54, QED 0.47
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIKey: MWCNYHTYHZRDKU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal lung cells
Measurement: EC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 465.32, ALogP 3.59, HBA 7, HBD 1, PSA 78.85, QED 0.34
Compound (SMILES): CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): C#CCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIKey: VNEZLWWMNFSDNW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal heart cells
Measurement: EC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 432.3, ALogP 3.46, HBA 8, HBD 1, PSA 88.08, QED 0.49
Compound (SMILES): O=P([O-])(O)C(O)(C[n+]1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
InChIKey: SFGYQDTXSJEVCC-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human GGPPS
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 435.31, ALogP 1.68, HBA 4, HBD 4, PSA 142, QED 0.34
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1
InChIKey: YNANGXWUZWWFKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): COc1cccc(C(=O)C(=O)c2cccc(OC)c2)c1
InChIKey: PJGXOGKIVAJFTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): C#CCCCn1c(Sc2cc(C(F)(F)F)ccc2Cl)nc2c(N)ncnc21
InChIKey: JXFUFYZAMILNRB-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.84, ALogP 4.65, HBA 6, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): CCCCC(=O)C(C)=O
InChIKey: FJPGAMCQJNLTJC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 128.17, ALogP 1.33, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): O=C1CCCCC1=O
InChIKey: OILAIQUEIWYQPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.13, ALogP 0.7, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): O=C1CCCC(=O)C1
InChIKey: HJSLFCCWAKVHIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.13, ALogP 0.7, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): CC1CCCC(=O)C1=O
InChIKey: JDXJKLGWPNXSHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 126.16, ALogP 0.94, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): C#CCCCn1c(Sc2ccccc2CO)nc2c(N)ncnc21
InChIKey: UHLGRKPZDRDVNY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 85100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 339.42, ALogP 2.47, HBA 7, HBD 2, PSA 89.85, QED 0.53
Compound (SMILES): C#CCCCn1c(Sc2ccccc2Cl)nc2c(N)ncnc21
InChIKey: JHZBOIPSJMFFLE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 343.84, ALogP 3.63, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): O=C(C(=O)c1cc(Br)ccc1O)c1cc(Br)ccc1O
InChIKey: AAOYLOCWJSLLJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 400.02, ALogP 3.69, HBA 4, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1ccccc1
InChIKey: FABCMLOTUSCWOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.3, ALogP 2.66, HBA 2, HBD 0, PSA 34.14, QED 0.81
Compound (SMILES): [O-][S+](Cc1ccccc1)Cc1ccccc1
InChIKey: HTMQZWFSTJVJEQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 230.33, ALogP 3.14, HBA 1, HBD 0, PSA 23.06, QED 0.74
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIKey: QXCBKMMPXQYFNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 360.28, ALogP 2.59, HBA 8, HBD 0, PSA 138.88, QED 0.32
Compound (SMILES): CN(C)c1ccc(C(=O)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: AVFUVYIDYFXFSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 2.88, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: NYCBYBDDECLFPE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using 4-MUA (4-methylumbelliferone acetate)
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 368.02, ALogP 4.28, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): O=C(C(=O)c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
InChIKey: ZDXXQKFXZDPNLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: QKFICTUTRIMBEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 3.06, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1
InChIKey: BCWCEHMHCDCJAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): O=C(CC(=O)c1ccccc1)c1ccccc1
InChIKey: NZZIMKJIVMHWJC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-IRGPPDDXSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: IFQUPKAISSPFTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 226.23, ALogP 2.62, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): CC(=O)CCC(=O)c1ccccc1
InChIKey: RBLXWIPBPPVLPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 176.22, ALogP 2.24, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): O=C(C(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: UGAZCYYFCSPXSO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 458.02, ALogP 4.09, HBA 6, HBD 0, PSA 120.42, QED 0.29