lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/N=C(\COCc1ccccn1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CSMJUMNULRHYRY-PJJLUWSFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 542.51, ALogP 6.06, HBA 6, HBD 1, PSA 67.18, QED 0.24
Compound (SMILES): COc1ccc(SCC(C(=O)O)n2c(=O)n3n(c2=O)C(C(=O)NC[C@H]2CC[C@H](N)CC2)C=CC3)cc1
InChIKey: AMDOWSCAGJDHME-OCUOFVAZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 517.61, ALogP 0.98, HBA 10, HBD 3, PSA 150.58, QED 0.33
Compound (SMILES): NCCCCC(=O)O
InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 117.15, ALogP 0.2, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O
InChIKey: TXODBIOSWNNKJM-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Agonist activity at recombinant human GABAA receptor alpha1beta1gamma2L expressed in Xenopus laevis oocytes incubated for 30 secs by electrophysiological method
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 501.79, ALogP 5.81, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): CCCCc1ccc(/C=C\c2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc1
InChIKey: OKATVFOLMUIIPR-PFONDFGASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.05, ALogP 7.15, HBA 5, HBD 0, PSA 43.07, QED 0.3
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3ccc(-c4ccccn4)s3)cc1C(c1ccccc1Cl)=NC2
InChIKey: YABUSIXMDKQDQO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 498.04, ALogP 6.16, HBA 7, HBD 0, PSA 55.96, QED 0.27
Compound (SMILES): Cc1cc(C#Cc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc2c1OC(C)(C)C2
InChIKey: ZPNHTHYJDXMSOP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.04, ALogP 6.06, HBA 6, HBD 0, PSA 52.3, QED 0.3
Compound (SMILES): CO/N=C(\COCC12CC3CC(CC(C3)C1)C2)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: MIWRWTRVKHDDAK-BQNXFWFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 599.64, ALogP 7.69, HBA 5, HBD 1, PSA 54.29, QED 0.21
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(C4N=NN=N4)cc3)n2)cc1
InChIKey: JFXHDYCZEZLQSE-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 639.7, ALogP 5.21, HBA 13, HBD 3, PSA 188.91, QED 0.14
Compound (SMILES): CC(=O)Nc1ccc(OCc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)no2)cc1
InChIKey: WCKPXXMHDULKBS-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 628.71, ALogP 4.34, HBA 10, HBD 4, PSA 168.57, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cccc(C)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QUSBTAHOOJMYRQ-VBMGMRCRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 555.55, ALogP 6.98, HBA 5, HBD 1, PSA 54.29, QED 0.2
Compound (SMILES): N[C@H]1CC[C@H](CNC(=O)C2C=CCn3c(=O)n(C(CSc4ccc(Br)cc4)C(=O)O)c(=O)n32)CC1
InChIKey: PKGRTDLAVHDWGB-MRIGUKBISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 566.48, ALogP 1.74, HBA 9, HBD 3, PSA 141.35, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1)N1C[C@@H](CN2CCC3(CC2)CSc2ccccc23)[C@@H](c2ccccc2)C1
InChIKey: MLGUGUGJZZJNEQ-AOYPEHQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125 I]-MIP-1alpha from C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.72, ALogP 5.23, HBA 4, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): CCCCC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: DLPMQAKSYNDMKV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Ability to inhibit [3H]nitrendipine binding to the L-type calcium channel receptor(CCR) in rat heart homogenate.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 375.49, ALogP 6.14, HBA 4, HBD 0, PSA 31.23, QED 0.5
Compound (SMILES): N#Cc1ccc2oc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)cc(=O)c2c1
InChIKey: ZRRORSMHTTVGLC-DHZHZOJOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 400.44, ALogP 6.05, HBA 4, HBD 0, PSA 66.89, QED 0.37
Compound (SMILES): O=C(O)c1ccc2oc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)cc(=O)c2c1
InChIKey: YKSLUJQRTVEPOZ-DHZHZOJOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 419.44, ALogP 5.88, HBA 4, HBD 1, PSA 80.4, QED 0.39
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(OC)cc4)no3)[nH]c2n(CCC)c1=O
InChIKey: LUUMHXNHGCCFLN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 482.5, ALogP 2.39, HBA 10, HBD 2, PSA 146.27, QED 0.35
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1
InChIKey: VNLVDIOEQHQDRQ-PMACEKPBSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 471.51, ALogP 1.54, HBA 7, HBD 4, PSA 157.05, QED 0.34
Compound (SMILES): C=CCNC(=O)CCCCCCCCCCCCCCC
InChIKey: BZMVRGBTQHGPIW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 295.51, ALogP 5.77, HBA 1, HBD 1, PSA 29.1, QED 0.28
Compound (SMILES): CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIKey: SRLROPAFMUDDRC-MRXNPFEDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.35, ALogP 2.3, HBA 4, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): NC/C=C(\F)C(=O)O
InChIKey: XWAOSJLMXCZMHD-IWQZZHSRSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Partial agonist activity against rho-1 subunit GABA-C receptor expressed in Xenopus oocytes
Measurement: EC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 119.09, ALogP -0.12, HBA 2, HBD 2, PSA 63.32, QED 0.5
Compound (SMILES): COC(=O)C(CSc1ccc(Cl)cc1)n1c(=O)n2n(c1=O)C(C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2
InChIKey: WJDKIDLEZSUAGG-GKTFFFRKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 536.05, ALogP 1.72, HBA 10, HBD 2, PSA 130.35, QED 0.3
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC1(C)C)C(=O)NCC(N)=O
InChIKey: DIXNNWRHERAZLO-XYHHVMNMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][p-Cl-Phe-]DPDE binding to rat brain homogenate delta-opioid receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 830.99, ALogP -1.17, HBA 12, HBD 10, PSA 301.24, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-QJCLFNHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][p-Cl-Phe-]DPDE binding to rat brain homogenate delta-opioid receptor
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): N=C(Nc1ccccc1)c1cccs1
InChIKey: RCORNHOUCUDCAC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition concentration was evaluated on the effect of conversion by Nitric oxide synthase of [3H]L-arginine into [3H]L-citrulline
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 202.28, ALogP 3.19, HBA 2, HBD 2, PSA 35.88, QED 0.57
Compound (SMILES): CO/N=C(\CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HTTWDWQIOXEYEH-MLYMZAKTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 661.51, ALogP 9.12, HBA 4, HBD 1, PSA 45.06, QED 0.13
Compound (SMILES): CO/N=C(\CCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: DUJCBRGUNYAAHY-OJZPPULMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 675.54, ALogP 9.51, HBA 4, HBD 1, PSA 45.06, QED 0.13
Compound (SMILES): CO/N=C(\COCC1CCCCC1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: MVDJBOUERARHLW-XPXRSFDGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.57, ALogP 7.05, HBA 5, HBD 1, PSA 54.29, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCBr
InChIKey: VZONQUSMLYLWIQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.4, ALogP 5.98, HBA 1, HBD 1, PSA 29.1, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCl
InChIKey: YUWQWGFCGCKQFY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 317.95, ALogP 5.82, HBA 1, HBD 1, PSA 29.1, QED 0.28
Compound (SMILES): CCCC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: LILWTEOGNVXVQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 361.47, ALogP 5.75, HBA 4, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCCCC2C(=O)NCCCc2ccccc2)cc1
InChIKey: GXDYUJHLPNEPQM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.57, ALogP 3.54, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: RFEBZPOCGLTDQH-MDWZMJQESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 252.31, ALogP 3.98, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: IPCHGGLUPWBHJB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 364.4, ALogP 3.71, HBA 5, HBD 1, PSA 77.52, QED 0.65
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCC2)CC1)c1c2ccccc2cc2ccccc12
InChIKey: XHKMDGZLJMNNHK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.62, ALogP 6.55, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(-c3cccs3)[nH]c2n(C)c1=O
InChIKey: JJDAVUXSFNKXTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat cortex by displacement of [3H]cyclohexyladenosine (CHA)
Measurement: Ki = 9.68 nM (pChEMBL 8.010000228881836)
Descriptors: MW 290.35, ALogP 1.56, HBA 6, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc2ccccc12
InChIKey: BYICFESQQALZGO-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.41, ALogP 3.45, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: PHLKAAWZXFTJPF-OALUTQOASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 430.46, ALogP 1.27, HBA 7, HBD 4, PSA 134.19, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: DLRFLOGSCQCFET-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 552.61, ALogP 1.97, HBA 10, HBD 1, PSA 123.28, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(C)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: ICUFEIBYBQGQEY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 472.55, ALogP 0.26, HBA 10, HBD 1, PSA 123.28, QED 0.5
Compound (SMILES): N=C(Nc1ccc(NC(=O)CC2CCSS2)cc1)c1cccs1
InChIKey: ZFXSGMFTRMVFCX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition concentration was evaluated on the effect of conversion by Nitric Oxide synthase of [3H]L-arginine into [3H]L-citrulline
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 363.53, ALogP 4.67, HBA 5, HBD 3, PSA 64.98, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(c5ccccc5)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: BVHLYIIHYJFKSI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 534.62, ALogP 1.83, HBA 10, HBD 1, PSA 123.28, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: ZYHPMMUOAAZPHR-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 655.66, ALogP 5.28, HBA 10, HBD 3, PSA 148.7, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc4ccccc4c3)n2)cc1
InChIKey: DDOOQGBORVRMMG-YTTGMZPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 621.72, ALogP 5.53, HBA 9, HBD 3, PSA 139.47, QED 0.14
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: SXRNCYAEBKYQNT-OALUTQOASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 457.48, ALogP 1.15, HBA 7, HBD 4, PSA 157.05, QED 0.37
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: BEZXGSZPWXRHIN-INIZCTEOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 342.35, ALogP 2.5, HBA 5, HBD 1, PSA 98.54, QED 0.47
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSc3ccc(Br)cc3)C(=O)N3CCCC3)c(=O)n21
InChIKey: GXFZKQKWBJSMDX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 628.55, ALogP 2.24, HBA 10, HBD 2, PSA 137.25, QED 0.29
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSc3ccc(Cl)c(Cl)c3)C(=O)OC3CCCCC3)c(=O)n21
InChIKey: JUSFPWQJAFZMKW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 647.58, ALogP 4.04, HBA 11, HBD 2, PSA 143.24, QED 0.2
Compound (SMILES): Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2
InChIKey: UNRYNEUZUOGHCV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.06, ALogP 6.63, HBA 5, HBD 0, PSA 43.07, QED 0.31
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCCCC2C(=O)NCCc2ccccc2)cc1
InChIKey: VKJPFFFQPPUZMN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.54, ALogP 3.15, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CCC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: RLBFCTJFUDQGIX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 347.44, ALogP 5.36, HBA 4, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): COc1ccc(OCc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)no2)cc1
InChIKey: ALVGVJBOROIAIW-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 601.69, ALogP 4.39, HBA 10, HBD 3, PSA 148.7, QED 0.16
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3ccc4c(c3)CCO4)cc1C(c1ccccc1Cl)=NC2
InChIKey: OHDKJLCMZRMSHN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.96, ALogP 4.98, HBA 6, HBD 0, PSA 52.3, QED 0.38
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3ccc(C4CCCCC4)cc3)cc1C(c1ccccc1Cl)=NC2
InChIKey: WEIAFDKDBGHIJU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 497.07, ALogP 7.09, HBA 5, HBD 0, PSA 43.07, QED 0.28
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSc3ccc(Br)cc3)C(=O)OC(C)C)c(=O)n21
InChIKey: IPHXTHFPIGKWPU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 617.53, ALogP 2.57, HBA 11, HBD 2, PSA 143.24, QED 0.21
Compound (SMILES): N=C(Nc1ccc(CNC(=O)CCCCC2CCSS2)cc1)c1cccs1
InChIKey: DOVFOSQFCBVMSP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition concentration was evaluated on the effect of conversion by Nitric Oxide synthase of [3H]L-arginine into [3H]L-citrulline
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.64, ALogP 5.52, HBA 5, HBD 3, PSA 64.98, QED 0.22
Compound (SMILES): N=C(Nc1ccc(NC(=O)CCCCC2CCSS2)cc1)c1cccs1
InChIKey: IUYKAULZHGYWQM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition concentration was evaluated on the effect of conversion by Nitric Oxide synthase of [3H]L-arginine into [3H]L-citrulline
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 405.61, ALogP 5.84, HBA 5, HBD 3, PSA 64.98, QED 0.22
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: MXDCALVQBWORSC-DQEYMECFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.56, ALogP 3.52, HBA 6, HBD 3, PSA 113.96, QED 0.35
Compound (SMILES): CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIKey: MBYHQPVAWFROFM-SFHVURJKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 336.39, ALogP 3.07, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1.[I-]
InChIKey: CBKJUNSKQBCMGG-LQGGPMKRSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 617.45, ALogP 7.85, HBA 2, HBD 1, PSA 38.33, QED 0.27
Compound (SMILES): CO/N=C(\CO/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: BXQKWYXIIQBPNH-DTVQJTRVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 689.52, ALogP 9.18, HBA 5, HBD 1, PSA 54.29, QED 0.09
Compound (SMILES): CO/N=C(\COCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HHVMTHPROAGMTO-OJZPPULMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 691.54, ALogP 8.75, HBA 5, HBD 1, PSA 54.29, QED 0.09
Compound (SMILES): CCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2
InChIKey: XAWCVUBHVCUDBZ-DAFXYXGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 302.42, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: IGERMRCCCAUOJJ-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 591.64, ALogP 4.67, HBA 8, HBD 3, PSA 130.24, QED 0.18
Compound (SMILES): COC(=O)CCC(=O)N(O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: KWMZKEYRUAAKNW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.4, ALogP 3.49, HBA 6, HBD 1, PSA 88.96, QED 0.38
Compound (SMILES): Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
InChIKey: MDNWOSOZYLHTCG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.13, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): N[C@H]1CC[C@H](CNC(=O)C2C=CCn3c(=O)n(C(CSc4ccc(Cl)cc4)C(=O)O)c(=O)n32)CC1
InChIKey: ZXGGJZKKTCUTMP-MRIGUKBISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 522.03, ALogP 1.63, HBA 9, HBD 3, PSA 141.35, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccccc3O)n2)cc1
InChIKey: PYCIBYBKAOWFLX-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 587.66, ALogP 4.08, HBA 10, HBD 4, PSA 159.7, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1
InChIKey: YSJZVTFHHMATEW-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 589.65, ALogP 4.52, HBA 9, HBD 3, PSA 139.47, QED 0.17
Compound (SMILES): Nc1nc(N)c2cc(NCCc3ccccc3)cnc2n1
InChIKey: NKHPOLMJQZUGJF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 280.33, ALogP 1.84, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCCl
InChIKey: ZVVFCIOJNGSNKW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.97, ALogP 6.21, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(Oc4ccccc4)cc3)cnc2n1
InChIKey: GFZYQSFYVKLQKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 358.4, ALogP 3.59, HBA 7, HBD 3, PSA 111.97, QED 0.5
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3ccc4c(c3)CCC4)cc1C(c1ccccc1Cl)=NC2
InChIKey: MAKFGBINBUGVMD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 454.99, ALogP 5.53, HBA 5, HBD 0, PSA 43.07, QED 0.35
Compound (SMILES): CCCCc1ccc(C#Cc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc1
InChIKey: XVNOSGFCQKRTAU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 471.03, ALogP 6.38, HBA 5, HBD 0, PSA 43.07, QED 0.32
Compound (SMILES): CO/N=C(\COCc1ccccc1C)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KQCFRFDAVCJEBK-VBMGMRCRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 555.55, ALogP 6.98, HBA 5, HBD 1, PSA 54.29, QED 0.2
Compound (SMILES): CCC(=O)NCc1cc2c(OC)cccc2n1Cc1ccc(Cl)cc1
InChIKey: XXXKKZBZKUDKMA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards melatonin receptor type 1A stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin (100 pM) as radioligand
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.85, ALogP 4.38, HBA 3, HBD 1, PSA 43.26, QED 0.71
Compound (SMILES): CCCc1ccc(O)c(-c2cc(CCC)ccc2O)c1
InChIKey: OYAQUBKYAKSHOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 5 mins by cAMP-competition binding assay
Measurement: EC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 270.37, ALogP 4.67, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCC2)CC1)C1c2cc(Br)ccc2Oc2ccc(Br)cc21
InChIKey: CMMXVQAMBOUFED-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 590.4, ALogP 7.39, HBA 3, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): CCC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1.[I-]
InChIKey: PCBIJHQQLQGLAH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 633.49, ALogP 8.32, HBA 2, HBD 1, PSA 38.33, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(C(F)(F)F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: STYIIISQZSABJE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 517.51, ALogP 3.31, HBA 8, HBD 2, PSA 119.6, QED 0.37
Compound (SMILES): Cc1nnc2n1-c1sc(-c3cc(O)[nH]n3)cc1C(c1ccccc1Cl)=NC2
InChIKey: ZVAGYNZXFGWJDJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.86, ALogP 3.74, HBA 7, HBD 2, PSA 91.98, QED 0.54
Compound (SMILES): Cc1nnc2n1-c1sc(/C(CC(=O)N3CCOCC3)=N\N)cc1C(c1ccccc1Cl)=NC2
InChIKey: OZKOPSAKEBTTRK-ONUIUJJFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 483.99, ALogP 2.55, HBA 9, HBD 1, PSA 110.99, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)c(F)c3)n2)cc1
InChIKey: LJGZBXGXTXKHNC-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 607.64, ALogP 4.66, HBA 9, HBD 3, PSA 139.47, QED 0.16
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSc3ccc(Cl)cc3)C(=O)O)c(=O)n21
InChIKey: MXOTYVHJEKTERG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 530.99, ALogP 1.6, HBA 10, HBD 3, PSA 154.24, QED 0.29
Compound (SMILES): NCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: NGKZVVAMPFGASG-SDHOMARFSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 568.8, ALogP 1.49, HBA 7, HBD 7, PSA 202.66, QED 0.09
Compound (SMILES): COc1ccc2c(CNc3cnc4nc(N)nc(N)c4c3)cccc2c1
InChIKey: UNQZLUARHOQAJL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 346.39, ALogP 2.96, HBA 7, HBD 3, PSA 111.97, QED 0.52
Compound (SMILES): COC(=O)C(CSc1ccc(Br)cc1)n1c(=O)n2n(c1=O)C(C(=O)NCc1ccc(N)nc1C)C=CC2
InChIKey: XRJHYVMVBZYHLN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 589.47, ALogP 1.79, HBA 11, HBD 2, PSA 143.24, QED 0.23
Compound (SMILES): COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: ZPUCINDJVBIVPJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(Cc5ccccc5)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IUAQQIVTXLHHSH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 548.65, ALogP 1.83, HBA 10, HBD 1, PSA 123.28, QED 0.32
Compound (SMILES): Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc2C=C4)C=C3)c(F)c1F
InChIKey: GBAPBSUXEFFUAD-OTHQCIQNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was evaluated for inhibitory constant for the electric eel Acetylcholinesterase (AChE)
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 974.55, ALogP 14.11, HBA 2, HBD 2, PSA 57.36, QED 0.1
Compound (SMILES): Oc1ccc(O)c(-c2c3nc(c(-c4cc(O)ccc4O)c4ccc([nH]4)c(-c4cc(O)ccc4O)c4ccc([nH]4)c(-c4cc(O)ccc4O)c4nc2C=C4)C=C3)c1
InChIKey: UJBLKBHSMGBUOB-PABOUGRJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 742.74, ALogP 8.97, HBA 10, HBD 10, PSA 219.2, QED 0.08
Compound (SMILES): CCC(=O)NCc1cc2c(OC)cccc2n1Cc1ccccc1
InChIKey: PXLUOLMBEQOSEC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity was measured against cloned human Melatonin receptor type 1A subtype stably expressed in rat fibroblasts NIH3T3 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.41, ALogP 3.72, HBA 3, HBD 1, PSA 43.26, QED 0.75
Compound (SMILES): CC(C)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCN
InChIKey: UWMWDMNOTIYUJU-SFTDATJTSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.69, ALogP 1.32, HBA 6, HBD 6, PSA 159.57, QED 0.14
Compound (SMILES): CS(=O)(=O)NC(c1ccc(F)cc1)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: RZSMMDOVVPJVHW-XLTVJXRZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 666.76, ALogP 3.58, HBA 10, HBD 4, PSA 176.41, QED 0.13
Compound (SMILES): COC(=O)NC(c1ccc(F)cc1)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: AYNAFGSPQRKZFM-XLTVJXRZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 646.7, ALogP 4.38, HBA 10, HBD 4, PSA 168.57, QED 0.13
Compound (SMILES): CC(C)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCN
InChIKey: QJVNRLYXNNNSHE-VXKWHMMOSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 485.71, ALogP 1.71, HBA 6, HBD 6, PSA 159.57, QED 0.13
Compound (SMILES): O=C(NCCCCc1ccccc1)[C@@H]1CCCCN1C(=O)NCc1ccccc1
InChIKey: GVRGJLCFQQDQCD-QFIPXVFZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.53, ALogP 3.89, HBA 2, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): O=C(NCCCCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1
InChIKey: MMDVXBYBUCASBB-QFIPXVFZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.57, ALogP 3.51, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(NCCCc1ccccc1)C1CCCCN1S(=O)(=O)Cc1ccccc1
InChIKey: DZENBVRGYXXQPW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 400.54, ALogP 3.12, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCCN1S(=O)(=O)Cc1ccccc1
InChIKey: AZVJTFOEUQTRNO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 386.52, ALogP 2.73, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C(NC1CCN(C/C2=C/CCCCCC2)CC1)C1c2ccccc2Oc2ccccc21
InChIKey: FBOGHLFSMLTHAN-UFFVCSGVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 430.59, ALogP 5.79, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCC2)CC1)C1c2cc(Cl)ccc2Oc2ccc(Cl)cc21
InChIKey: IYDQYNJRALWSOW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.5, ALogP 7.17, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CO/N=C(\COC/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: PLWFUGBKGVRKKX-ZKAMIKHJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 703.55, ALogP 9.22, HBA 5, HBD 1, PSA 54.29, QED 0.09
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1O
InChIKey: KRHJDJMOIKRPNN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.69, ALogP 4.71, HBA 2, HBD 3, PSA 61.36, QED 0.7
Compound (SMILES): COC(=O)C(CSc1ccc(Cl)cc1)n1c(=O)n2n(c1=O)C(C(=O)NCc1ccc(N)nc1C)C=CC2
InChIKey: KRQCEDRNKDJZOG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 545.02, ALogP 1.68, HBA 11, HBD 2, PSA 143.24, QED 0.25
Compound (SMILES): O=C(NCc1ccccc1)C1CCCN1C(=O)NCc1ccccc1
InChIKey: MYOLTTUQDQAGPD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.42, ALogP 2.68, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): O=C(c1ccc(F)cc1)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: ZBALLCANCTYRPS-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 587.63, ALogP 4.17, HBA 9, HBD 3, PSA 147.31, QED 0.14
Compound (SMILES): CC(=O)Nc1ccc(Cc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)no2)cc1
InChIKey: WKSZXHSWFMNTGZ-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 612.71, ALogP 4.35, HBA 9, HBD 4, PSA 159.34, QED 0.14
Compound (SMILES): C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: KQYNDYFZAMHRCP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.66, ALogP 5.9, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): COc1ccc(C2=C(OC(C)=O)c3cccn3-c3cccc(Cl)c3S2)cc1
InChIKey: QZFMEHJCQMGSRU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.88, ALogP 5.63, HBA 5, HBD 0, PSA 40.46, QED 0.54
Compound (SMILES): O=C(NC1CC[N+](Cc2ccccc2)(CC2CCCCCCC2)CC1)C1c2ccccc2Oc2ccccc21.[Br-]
InChIKey: LTCVMVRIHVZLDY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 523.74, ALogP 7.58, HBA 2, HBD 1, PSA 38.33, QED 0.34
Compound (SMILES): O=C(O)C1=C[C@@H](OP(=O)([O-])O)[C@@H](O)[C@H](O)C1.[Na+]
InChIKey: DJHZKGJBCQPOOZ-JMWSHJPJSA-M
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Inhibitory activity was evaluated against Escherichia coli EPSP(5-enolpyruvyl-shikimate-3-phosphate) Synthase
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 254.13, ALogP -1.4, HBA 5, HBD 5, PSA 144.52, QED 0.39
Compound (SMILES): Oc1ccccc1-c1c2nc(c(-c3ccccc3O)c3ccc([nH]3)c(-c3ccccc3O)c3ccc([nH]3)c(-c3ccccc3O)c3nc1C=C3)C=C2
InChIKey: OPSXEUJUZSPZJT-PABOUGRJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot
Measurement: Ki = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 678.75, ALogP 10.15, HBA 6, HBD 6, PSA 138.28, QED 0.11