lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(F)c1)N1CCNCC1
InChIKey: ZEZGZTLWRQKVFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.49, ALogP 2.92, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): O=C1Nc2cc(F)ccc2C1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FMLRXMFPOCCESX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 401.91, ALogP 4.51, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(F)c1)N1CCOCC1
InChIKey: YLOQNKKMSVHVDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.47, ALogP 3.35, HBA 7, HBD 2, PSA 100.44, QED 0.49
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3(C)C)cc2F)n1
InChIKey: NOSOFFHRLGZNDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.51, ALogP 3.13, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): CC1(C)CNCCN1C(=O)c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(F)c1
InChIKey: NLDJVGMNPDKWFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 14114 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.54, ALogP 3.7, HBA 7, HBD 3, PSA 103.24, QED 0.41
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC(C)(C)C3)cc2F)n1
InChIKey: LDQVLKOHPKFODX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.51, ALogP 3.13, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): CC1(C)CN(C(=O)c2ccc(Nc3nc(C4CC4)cn4c(-c5cn[nH]c5)cnc34)c(F)c2)CCN1
InChIKey: VQUVLPVWCDXSOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.54, ALogP 3.7, HBA 7, HBD 3, PSA 103.24, QED 0.41
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: UXHHASKNWWRBLI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.91, ALogP 2.87, HBA 7, HBD 3, PSA 103.24, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: XLQOVPAFVSHLGV-VFWMWCIBSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9alpha10 nAChR
Measurement: IC50 = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1570.83
Compound (SMILES): CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: LXHAZNJVVVBJIF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.91, ALogP 3.65, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): COC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: BKJSIODGIVFGTL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.92, ALogP 3.78, HBA 7, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): CC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: QWHITGKBRLEYSC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.92, ALogP 3.56, HBA 6, HBD 0, PSA 67.15, QED 0.63
Compound (SMILES): CS(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: WTDORPHQLSCAEW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.98, ALogP 2.97, HBA 7, HBD 0, PSA 84.22, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-n3ccnc3)cc1)C2
InChIKey: RDNMKSJCMCSZGD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.55, ALogP 4.85, HBA 5, HBD 1, PSA 83.88, QED 0.42
Compound (SMILES): CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1
InChIKey: QTGAJCQTLIRCFL-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 264.32, ALogP 1.89, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
InChIKey: JHDKZFFAIZKUCU-ZRDIBKRKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1F
InChIKey: ANIIFABGCPBBJW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 504.44, ALogP 4.88, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)nc2-c2ccccc2)cc1
InChIKey: SDELPNZPQHTXIM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 523.68, ALogP 5.11, HBA 6, HBD 1, PSA 62.63, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnc(Br)c1
InChIKey: NMQYIPALGQQFCB-VUCQSIFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 526.43, ALogP 2.91, HBA 6, HBD 3, PSA 94.92, QED 0.53
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)c3C)CC2)c1C
InChIKey: UDZQCEVTHMQRHA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 523.68, ALogP 4.38, HBA 6, HBD 2, PSA 73.63, QED 0.36
Compound (SMILES): Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: COQZBDBMRLFDRK-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 461.56, ALogP 2.46, HBA 6, HBD 3, PSA 94.92, QED 0.65
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: CNECFZVDGRAPIN-LBPRGKRZSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): O=C(CNC(=O)c1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XTUCGYCEOQKVGI-UMZWJABMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 203.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 504.59, ALogP 1.27, HBA 7, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): CCCc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1
InChIKey: RAZNWWDFVRZIFC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 500.47, ALogP 4.99, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): CN1CCC(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)CC1
InChIKey: VCEXKCPFOSVMFK-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 467.61, ALogP 1.78, HBA 6, HBD 3, PSA 85.27, QED 0.63
Compound (SMILES): O=C(CCc1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DABHNIFLGYAFIA-OUBLWOLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 475.59, ALogP 2.47, HBA 6, HBD 3, PSA 94.92, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1
InChIKey: ZTGDWDNXGYCMFI-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 461.56, ALogP 2.46, HBA 6, HBD 3, PSA 94.92, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1Br
InChIKey: BFKXECRCGFSREC-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 526.43, ALogP 2.91, HBA 6, HBD 3, PSA 94.92, QED 0.57
Compound (SMILES): NC1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O
InChIKey: XFZZDIHCNHYESF-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected sf9 cells using L-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.23, ALogP 3.5, HBA 2, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: MMAQGTSQMRXGFK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 532.47, ALogP 3.72, HBA 7, HBD 2, PSA 82.86, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1Cl
InChIKey: ONJTWDURXBBJFB-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 481.98, ALogP 2.8, HBA 6, HBD 3, PSA 94.92, QED 0.62
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using peptidic substrates in presence of ATP by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CCC(=O)O)C2
InChIKey: KYDLFNMKNFOMEK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 446.51, ALogP 4.2, HBA 7, HBD 1, PSA 112.48, QED 0.57
Compound (SMILES): CCOC(=O)/C(=C/c1cn(CCN2CCCCC2)c2ccccc12)C(=O)c1ccccc1
InChIKey: DSKDBMUPKFMBDZ-LYBHJNIJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN 55,212-2 from human CB2 receptor expressed in human HEK293 cells after 90 mins by radioligand assay
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 430.55, ALogP 4.96, HBA 5, HBD 0, PSA 51.54, QED 0.17
Compound (SMILES): N#C/C(=C\c1cn(CCN2CCOCC2)c2ccccc12)S(=O)(=O)c1ccccc1
InChIKey: SRTMLRVZSLOOCF-LTGZKZEYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN 55,212-2 from human CB2 receptor expressed in human HEK293 cells after 90 mins by radioligand assay
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 421.52, ALogP 3.31, HBA 6, HBD 0, PSA 75.33, QED 0.57
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)C2
InChIKey: GOJFPSNMWCYOTJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using vivid green as substrate
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 448.52, ALogP 3.08, HBA 8, HBD 2, PSA 115.64, QED 0.57
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1)c1cccs1
InChIKey: SILSIRUUAVFJPH-WKILWMFISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Antagonist activity at human NPY4 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.73, ALogP 5.47, HBA 7, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: UWSBTSAJZMIHBL-HDJSIYSDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 423.63, ALogP 3.98, HBA 6, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: KXXRJPLVGJYKNI-SHTZXODSSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Antagonist activity at human NPY4 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.66, ALogP 4.37, HBA 6, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): CSc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: KJCQGDBVLKOAHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 348.47, ALogP 4.26, HBA 6, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: XLQOVPAFVSHLGV-VFWMWCIBSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1570.83
Compound (SMILES): CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: LXHAZNJVVVBJIF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.91, ALogP 3.65, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): COC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: BKJSIODGIVFGTL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.92, ALogP 3.78, HBA 7, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): CC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: QWHITGKBRLEYSC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.92, ALogP 3.56, HBA 6, HBD 0, PSA 67.15, QED 0.63
Compound (SMILES): CS(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: WTDORPHQLSCAEW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.98, ALogP 2.97, HBA 7, HBD 0, PSA 84.22, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-n3ccnc3)cc1)C2
InChIKey: RDNMKSJCMCSZGD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 513.55, ALogP 4.85, HBA 5, HBD 1, PSA 83.88, QED 0.42
Compound (SMILES): CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1
InChIKey: QTGAJCQTLIRCFL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.32, ALogP 1.89, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
InChIKey: JHDKZFFAIZKUCU-ZRDIBKRKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: COQZBDBMRLFDRK-XGTKUTNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 273.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 461.56, ALogP 2.46, HBA 6, HBD 3, PSA 94.92, QED 0.65
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: CNECFZVDGRAPIN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): O=C(CNC(=O)c1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XTUCGYCEOQKVGI-UMZWJABMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 526.1 nM (pChEMBL 6.28000020980835)
Descriptors: MW 504.59, ALogP 1.27, HBA 7, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): NC1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O
InChIKey: XFZZDIHCNHYESF-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected sf9 cells using R-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 330.23, ALogP 3.5, HBA 2, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]-cyclopamine from SMO V404M mutant in gefitinib resistant human HCC827 cells by scintillation counting
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CCC(=O)O)C2
InChIKey: KYDLFNMKNFOMEK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 446.51, ALogP 4.2, HBA 7, HBD 1, PSA 112.48, QED 0.57
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)C2
InChIKey: GOJFPSNMWCYOTJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 448.52, ALogP 3.08, HBA 8, HBD 2, PSA 115.64, QED 0.57
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: UWSBTSAJZMIHBL-HDJSIYSDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.63, ALogP 3.98, HBA 6, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: LXHAZNJVVVBJIF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.91, ALogP 3.65, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): COC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: BKJSIODGIVFGTL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.92, ALogP 3.78, HBA 7, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): CC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: QWHITGKBRLEYSC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.92, ALogP 3.56, HBA 6, HBD 0, PSA 67.15, QED 0.63
Compound (SMILES): CS(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: WTDORPHQLSCAEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.98, ALogP 2.97, HBA 7, HBD 0, PSA 84.22, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-n3ccnc3)cc1)C2
InChIKey: RDNMKSJCMCSZGD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 10457 nM (pChEMBL 4.980000019073486)
Descriptors: MW 513.55, ALogP 4.85, HBA 5, HBD 1, PSA 83.88, QED 0.42
Compound (SMILES): CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1
InChIKey: QTGAJCQTLIRCFL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.32, ALogP 1.89, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
InChIKey: JHDKZFFAIZKUCU-ZRDIBKRKSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: COQZBDBMRLFDRK-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 461.56, ALogP 2.46, HBA 6, HBD 3, PSA 94.92, QED 0.65
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: CNECFZVDGRAPIN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): O=C(CNC(=O)c1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XTUCGYCEOQKVGI-UMZWJABMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 504.59, ALogP 1.27, HBA 7, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): NC1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O
InChIKey: XFZZDIHCNHYESF-UHFFFAOYSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected Sf9 cells using L-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.23, ALogP 3.5, HBA 2, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of non-phosphorylated N-terminal His6-tagged FGFR4 C477A mutant (G442 to E753 residues) (unknown origin) expressed in sf9 cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CCC(=O)O)C2
InChIKey: KYDLFNMKNFOMEK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.51, ALogP 4.2, HBA 7, HBD 1, PSA 112.48, QED 0.57
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)C2
InChIKey: GOJFPSNMWCYOTJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 448.52, ALogP 3.08, HBA 8, HBD 2, PSA 115.64, QED 0.57
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: UWSBTSAJZMIHBL-HDJSIYSDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 423.63, ALogP 3.98, HBA 6, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: LXHAZNJVVVBJIF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human V2 receptor
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 394.91, ALogP 3.65, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): COC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: BKJSIODGIVFGTL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human V2 receptor
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 438.92, ALogP 3.78, HBA 7, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): CC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: QWHITGKBRLEYSC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human V2 receptor
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 422.92, ALogP 3.56, HBA 6, HBD 0, PSA 67.15, QED 0.63
Compound (SMILES): CS(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: WTDORPHQLSCAEW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human V2 receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.98, ALogP 2.97, HBA 7, HBD 0, PSA 84.22, QED 0.6
Compound (SMILES): CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1
InChIKey: QTGAJCQTLIRCFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.32, ALogP 1.89, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
InChIKey: JHDKZFFAIZKUCU-ZRDIBKRKSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: CNECFZVDGRAPIN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of non-phosphorylated N-terminal His6-tagged FGFR4 C552A mutant (G442 to E753 residues) (unknown origin) expressed in sf9 cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CCC(=O)O)C2
InChIKey: KYDLFNMKNFOMEK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.51, ALogP 4.2, HBA 7, HBD 1, PSA 112.48, QED 0.57
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)C2
InChIKey: GOJFPSNMWCYOTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 448.52, ALogP 3.08, HBA 8, HBD 2, PSA 115.64, QED 0.57
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: UWSBTSAJZMIHBL-HDJSIYSDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 423.63, ALogP 3.98, HBA 6, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: LXHAZNJVVVBJIF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human V2 receptor
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 394.91, ALogP 3.65, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): COC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: BKJSIODGIVFGTL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG transfected in HEK293 cells by fluorescence polarization binding assay
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 438.92, ALogP 3.78, HBA 7, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): CC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: QWHITGKBRLEYSC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human V2 receptor
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.92, ALogP 3.56, HBA 6, HBD 0, PSA 67.15, QED 0.63
Compound (SMILES): CS(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: WTDORPHQLSCAEW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human V2 receptor
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 458.98, ALogP 2.97, HBA 7, HBD 0, PSA 84.22, QED 0.6
Compound (SMILES): CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1
InChIKey: QTGAJCQTLIRCFL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.32, ALogP 1.89, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
InChIKey: JHDKZFFAIZKUCU-ZRDIBKRKSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: CNECFZVDGRAPIN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of wild type non-phosphorylated N-terminal His6-tagged FGFR4 (G442 to E753 residues) (unknown origin) expressed in sf9 cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)C2
InChIKey: GOJFPSNMWCYOTJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO-K1 aequorin cells assessed as calcium accumulation of by luminescence assay in presence of cofactor coelenterazine
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.52, ALogP 3.08, HBA 8, HBD 2, PSA 115.64, QED 0.57
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: UWSBTSAJZMIHBL-HDJSIYSDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 423.63, ALogP 3.98, HBA 6, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: LXHAZNJVVVBJIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG transfected in HEK293 cells by fluorescence polarization binding assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 394.91, ALogP 3.65, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): CC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: QWHITGKBRLEYSC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG transfected in HEK293 cells by fluorescence polarization binding assay
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.92, ALogP 3.56, HBA 6, HBD 0, PSA 67.15, QED 0.63
Compound (SMILES): CS(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: WTDORPHQLSCAEW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG transfected in HEK293 cells by fluorescence polarization binding assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 458.98, ALogP 2.97, HBA 7, HBD 0, PSA 84.22, QED 0.6
Compound (SMILES): CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1
InChIKey: QTGAJCQTLIRCFL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 17999.9 nM (pChEMBL 4.75)
Descriptors: MW 264.32, ALogP 1.89, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
InChIKey: JHDKZFFAIZKUCU-ZRDIBKRKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: CNECFZVDGRAPIN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nAChR
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of phosphorylated FGFR3 (411 to 806 residues) (unknown origin) using 5-Fluo-Ahx-EEPLYWSFPAKKKCONH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: UWSBTSAJZMIHBL-HDJSIYSDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 423.63, ALogP 3.98, HBA 6, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: LXHAZNJVVVBJIF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 394.91, ALogP 3.65, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1
InChIKey: QTGAJCQTLIRCFL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.32, ALogP 1.89, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
InChIKey: JHDKZFFAIZKUCU-ZRDIBKRKSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: CNECFZVDGRAPIN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nAChR in rat brain
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of phosphorylated FGFR2 (406 to 821 residues) (unknown origin) using 5-Fluo-Ahx-EEPLYWSFPAKKKCONH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: UWSBTSAJZMIHBL-HDJSIYSDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Antagonist activity at rat NPY5 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 423.63, ALogP 3.98, HBA 6, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: LXHAZNJVVVBJIF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1A receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescent plate reader
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 394.91, ALogP 3.65, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1
InChIKey: QTGAJCQTLIRCFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.32, ALogP 1.89, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
InChIKey: JHDKZFFAIZKUCU-ZRDIBKRKSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: CNECFZVDGRAPIN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nAChR
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylated FGFR1 (407 to 822 residues) (unknown origin) using 5-Fluo-Ahx-EEPLYWSFPAKKKCONH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38