lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccccn1CC1CCNCC1
InChIKey: WLPUWPRHPIZJQK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIKey: KHQLMFFPQINCMZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 486.93, ALogP 5.95, HBA 5, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1
InChIKey: QCSMBZIRYHZMOU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 486.93, ALogP 5.95, HBA 5, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: NJUNLFLTZKMXMQ-NJESZQPCSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of RXRbeta in CV1 cells by cotransfection assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 371.57, ALogP 6.09, HBA 2, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): CC(/C=C/CN(Cc1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: CGMJFJZFKFWVNY-XOWWARPTSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 419.61, ALogP 6.88, HBA 2, HBD 1, PSA 40.54, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2cccc(Oc3ccccc3Cl)c2)CC1)C1(c2ccccc2)CCNC1
InChIKey: XZSLPXJGQLDVET-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Inhibition of I309-induced chemotaxis in L1.2 cells expressing CCR8
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 490.05, ALogP 5.14, HBA 4, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc[nH]4)s3)cc(C)c2C)CC1
InChIKey: YOJWQVWRBNADJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of anti-CD3 antibody-induced IL2 production in human jurkat T cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 497.65, ALogP 3.94, HBA 6, HBD 2, PSA 98.4, QED 0.5
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ABOGMJLHJDETEP-UGCAPWQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 478.55, ALogP 1.39, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2o1
InChIKey: QSRZUDVPWIIROS-ZGOJTZKKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human whole blood
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 492.47, ALogP 5.04, HBA 6, HBD 1, PSA 78.13, QED 0.39
Compound (SMILES): CCC(O)(c1cc(F)cc(OCc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)c1)c1nccs1
InChIKey: RVORRAPNNOTJLM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 505.54, ALogP 6.42, HBA 6, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](CN)[C@H]1O
InChIKey: SESOMNINYWTXPA-OZSDWXKXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 434.88, ALogP 0.93, HBA 10, HBD 4, PSA 140.57, QED 0.43
Compound (SMILES): NCC1(Cc2nnn[nH]2)CCCCCC1
InChIKey: ZEQVXBVQNCEPOJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P54290
Assay: Inhibition of potassium-evoked [3H]norepinephrine release from rat neocortex
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 209.3, ALogP 1.04, HBA 4, HBD 2, PSA 80.48, QED 0.73
Compound (SMILES): CCC(O)(c1cc(F)cc(OCc2ccc3c(-c4ccoc4)cc(=O)oc3c2)c1)c1ccccn1
InChIKey: LSZLSTWIIZGABA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 471.48, ALogP 5.81, HBA 6, HBD 1, PSA 85.7, QED 0.3
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)[nH]4)s3)cc(C)c2C)CC1
InChIKey: QTCWXZNSCOYHQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of anti-CD3 antibody-induced IL2 production in human jurkat T cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 610.85, ALogP 5.46, HBA 7, HBD 3, PSA 110.43, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: MHCRJYQDBVSROS-NICAYJAGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 496.52, ALogP 0.11, HBA 11, HBD 5, PSA 163.88, QED 0.28
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCC(C)(C)C)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: SEUAGPYRVMNDGJ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 432.55, ALogP 5.12, HBA 6, HBD 1, PSA 58.35, QED 0.46
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccc3)cc2Cl)c1
InChIKey: QTJJFCPBQRQZAR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.88, ALogP 5.99, HBA 4, HBD 1, PSA 47.04, QED 0.4
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(CO)C(C)C)cc4)s3)cc(C)c2C)CC1
InChIKey: SRTIAXHDTNPJGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of anti-CD3 antibody-induced IL2 production in human jurkat T cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 623.85, ALogP 4.72, HBA 8, HBD 3, PSA 114.87, QED 0.27
Compound (SMILES): C[C@H](CNc1cccc(-c2cccc(C(=O)O)c2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: QNFXKEPASZCPGA-MWTRTKDXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Activity at human beta-2 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.93, ALogP 4.83, HBA 4, HBD 4, PSA 81.59, QED 0.4
Compound (SMILES): CCCC(CCC)C(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: XBYJCVDSFWJBSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 338.47, ALogP 2.13, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): CC(/C=C/CN(CC1CC1)c1cc(C(C)(C)C)cc2c1CCC2(C)C)=C\C(=O)O
InChIKey: FMOOFUIGTSVHCO-UABRHEIZSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of RXRbeta in CV1 cells by cotransfection assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 395.59, ALogP 6.01, HBA 2, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): NCCc1c[nH]c2cccc(F)c12
InChIKey: QTNVDKAISCZLHR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 178.21, ALogP 1.81, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): NCCc1c[nH]c2cc(F)ccc12
InChIKey: BQTOKMYKZPCPRW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 178.21, ALogP 1.81, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIKey: LLDXOPKUNJTIRF-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Activity at human beta-2 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.9, ALogP 4.44, HBA 4, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): COC(=O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIKey: AFXVNMWMSXRKBE-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Activity at human beta-2 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.93, ALogP 4.53, HBA 5, HBD 3, PSA 70.59, QED 0.35
Compound (SMILES): CCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: PQUKTZDZZRYNRP-XYJQQDCNSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of RXRbeta in CV1 cells by cotransfection assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 369.55, ALogP 5.76, HBA 2, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): NCCc1c[nH]c2c(F)cccc12
InChIKey: QRAWNNQNLQPNIZ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 178.21, ALogP 1.81, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): Cc1cccc2c(CCN)c[nH]c12
InChIKey: SGGBZKQTWMKXHD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 174.25, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: MLKUZGWWFQVOBN-IFNZLIBBSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of RXRbeta in CV1 cells by cotransfection assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 369.55, ALogP 5.84, HBA 2, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(C)c(-c3ccccc3)[nH]2)cc1
InChIKey: KAYSNOPBUSXWOH-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 493.61, ALogP 4.54, HBA 4, HBD 3, PSA 104.11, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1
InChIKey: OIDUKCQXSLVEJM-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Activity at human beta-2 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.93, ALogP 4.75, HBA 4, HBD 4, PSA 81.59, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(C)c(-c2ccccc2)[nH]1
InChIKey: MHMPAOWTBSJJJL-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 480.61, ALogP 4.9, HBA 4, HBD 3, PSA 95.24, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: KLOMLLAPAMKOJE-GMAHTHKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 418.54, ALogP 4.02, HBA 4, HBD 3, PSA 95.24, QED 0.58
Compound (SMILES): Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(F)cc2)nc1-c1ccccc1
InChIKey: AQWPTEYHBXESRD-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 454.55, ALogP 4.72, HBA 3, HBD 2, PSA 75.01, QED 0.46
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: CYIMRRSMRAJFEA-ZCYQVOJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 466.54, ALogP 3.97, HBA 4, HBD 3, PSA 112.31, QED 0.4
Compound (SMILES): C[C@H](CNc1cccc(-c2ncccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: DKQAXJMPOURSQQ-VFNWGFHPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Activity at human beta-2 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.92, ALogP 4.22, HBA 5, HBD 4, PSA 94.48, QED 0.41
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: WVYNHNGKKPVPMO-BDYUSTAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 493.61, ALogP 3.99, HBA 4, HBD 3, PSA 118.1, QED 0.38
Compound (SMILES): NC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: YAJPEEZBYVRBIB-ZCYQVOJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465.56, ALogP 3.37, HBA 4, HBD 3, PSA 118.1, QED 0.4
Compound (SMILES): NC(=O)c1ccc(C[C@H](N)C(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: YALMCURVZITNRZ-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 417.51, ALogP 2.8, HBA 4, HBD 3, PSA 118.1, QED 0.57
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: ORFHSHFAWAJFLG-GMAHTHKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 445.57, ALogP 3.42, HBA 4, HBD 3, PSA 118.1, QED 0.54
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ncccn3)cc2Cl)c1
InChIKey: HPHUGTTXFHEACH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 431.86, ALogP 4.78, HBA 6, HBD 1, PSA 72.82, QED 0.46
Compound (SMILES): O=C(O)c1cncc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIKey: UOTZJBMSOVLQAQ-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Activity at human beta-2 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.89, ALogP 3.84, HBA 5, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN(C)C(C)=O)CCC3)cc1
InChIKey: QUBCQRMRMDXUHX-WJOKGBTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC fluorogenic substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 630.79, ALogP 4.3, HBA 8, HBD 1, PSA 92.81, QED 0.25
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN2CCCC2=O)CCC3)cc1
InChIKey: GNLDZONRYOENMG-WJOKGBTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC fluorogenic substrate
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 642.8, ALogP 4.44, HBA 8, HBD 1, PSA 92.81, QED 0.24
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccn3)cc2Cl)c1
InChIKey: XCIKLSSUHGYTCI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 430.87, ALogP 5.39, HBA 5, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(C)c(-c3ccccc3)[nH]2)cc1
InChIKey: MUDAEJKPSDQRAY-UIOOFZCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 466.59, ALogP 4.59, HBA 4, HBD 2, PSA 84.24, QED 0.44
Compound (SMILES): Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(N)cc2)nc1-c1ccccc1
InChIKey: BDXHALCLPNVLSH-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 451.57, ALogP 4.16, HBA 4, HBD 3, PSA 101.03, QED 0.4
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3cc[nH]n3)cc2Cl)c1
InChIKey: IJCQFRPHONNGRV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 419.85, ALogP 4.71, HBA 5, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): Nc1nccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIKey: WRXRFFUVXFNKGG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.87, ALogP 4.36, HBA 7, HBD 2, PSA 98.84, QED 0.44
Compound (SMILES): CCCCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: VPKYLHQTQYEJLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 296.39, ALogP 1.11, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCCCCCCCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: CWOKTKYGRFERNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.53, ALogP 3.06, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): CC(C)=CCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIKey: JEUQWJGRSIBHCH-QPIUBJHNSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 409.61, ALogP 6.57, HBA 2, HBD 1, PSA 40.54, QED 0.31
Compound (SMILES): CCN(C/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: MIGJPNZBHHEELG-JCSMHIBFSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of RXRbeta in CV1 cells by cotransfection assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 355.52, ALogP 5.45, HBA 2, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): CCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: LECBEOPAWWJJKS-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 416.48, ALogP 0.56, HBA 9, HBD 4, PSA 134.42, QED 0.38
Compound (SMILES): O=c1ccccn1CC1CCN(Cc2ccccc2)CC1
InChIKey: JLXAMBVJCCMIFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc(C)cc2n1Cc1ccccc1
InChIKey: POYSBCQIOOZMFS-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse recombinant sPLA2 G1B
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.43, ALogP 2.69, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIKey: DZMJXDNARSAZFB-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of RXRbeta in CV1 cells by cotransfection assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 383.58, ALogP 6.01, HBA 2, HBD 1, PSA 40.54, QED 0.46
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC(NC(=O)C3(c4ccccc4)CCNCC3)(C(=O)O)CC2)c1
InChIKey: TUFFUEHRXNGQLP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 543.66, ALogP 4.34, HBA 6, HBD 3, PSA 100.13, QED 0.37
Compound (SMILES): Cc1cc(OCC(=O)O)c2c(C(=O)C(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIKey: IAUGVDTWTMEFGP-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse recombinant sPLA2 G1B
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.4, ALogP 2.44, HBA 5, HBD 2, PSA 111.62, QED 0.48
Compound (SMILES): CCN1CCC(C(=O)NC2(C(=O)O)CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)CC1
InChIKey: YGYLUOKAHBFLCH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 576.14, ALogP 5.72, HBA 5, HBD 2, PSA 82.11, QED 0.34
Compound (SMILES): C[C@H](CNc1cccc(-c2ccccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: MYZMHMMNFUUEMD-MWTRTKDXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Activity at human beta-2 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.93, ALogP 4.83, HBA 4, HBD 4, PSA 81.59, QED 0.4
Compound (SMILES): CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
InChIKey: FBWNMEQMRUMQSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 616.83, ALogP 4.48, HBA 10, HBD 1, PSA 103.3, QED 0.11
Compound (SMILES): NNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DBXIKHHFPUCMQL-LKCKTBJASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.26, ALogP -2.98, HBA 10, HBD 5, PSA 174.43, QED 0.22
Compound (SMILES): CC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIKey: CNRXAYAWNNSNLT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 487.92, ALogP 5.34, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): OCc1nc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cs1
InChIKey: YKQCCMOWWKAYOX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.93, ALogP 4.94, HBA 7, HBD 2, PSA 80.16, QED 0.39
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CO)cc4)s3)cc(C)c2C)CC1
InChIKey: HDWPLUHUCHVGAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of anti-CD3 antibody-induced IL2 production in human jurkat T cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 538.7, ALogP 4.1, HBA 7, HBD 2, PSA 102.84, QED 0.44
Compound (SMILES): OCc1ccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)o1
InChIKey: KOKYNLBDBNLOPA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 449.87, ALogP 5.08, HBA 6, HBD 2, PSA 80.41, QED 0.4
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2CSc2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1
InChIKey: IJDCSVYTXFLAHR-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC fluorogenic substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 621.71, ALogP 3.59, HBA 9, HBD 2, PSA 126.87, QED 0.2
Compound (SMILES): CCCCCCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: KKFKJVCLZAHRDE-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 472.59, ALogP 2.12, HBA 9, HBD 4, PSA 134.42, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: UIUWSHIRBDIYGM-QLEUBDALSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 654.87, ALogP 3.47, HBA 6, HBD 4, PSA 150.54, QED 0.19
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LFIFGNCFEBAIHA-XSAWFYHVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 884, ALogP 0.28, HBA 10, HBD 10, PSA 308.24, QED 0.05
Compound (SMILES): CCCCC[C@@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: PWUXIWBJRPNBHD-BNVVKXJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 460.54, ALogP 0.31, HBA 10, HBD 5, PSA 154.65, QED 0.26
Compound (SMILES): CCCCC[C@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: PWUXIWBJRPNBHD-CRFWSCARSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 460.54, ALogP 0.31, HBA 10, HBD 5, PSA 154.65, QED 0.26
Compound (SMILES): Oc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: YSVCQFYCUWODIY-RBBKRZOGSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 430.96, ALogP 4.78, HBA 6, HBD 1, PSA 56.51, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)C4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: FQBRFEMDBUBWQS-WNQWXAGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.52, ALogP -0.08, HBA 10, HBD 5, PSA 154.65, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIKey: FSIMWMZEBKRAMX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 522.99, ALogP 5.36, HBA 6, HBD 2, PSA 93.21, QED 0.32
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: JKEKHMHZOGHMCB-QRIDJOKKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 1955 nM (pChEMBL 5.710000038146973)
Descriptors: MW 462.25, ALogP -0.38, HBA 9, HBD 4, PSA 134.42, QED 0.35
Compound (SMILES): CNC(=O)c1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIKey: KOOYTOMPIPMGEP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 486.93, ALogP 5.35, HBA 5, HBD 2, PSA 76.14, QED 0.36
Compound (SMILES): CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)c3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: UZMVNVNNMNSBTP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 559.69, ALogP 6.95, HBA 5, HBD 0, PSA 91.13, QED 0.22
Compound (SMILES): CC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIKey: IWKYADYEFPLAEG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 500.96, ALogP 5.63, HBA 5, HBD 2, PSA 76.14, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: PXJWGKDQRNBYKI-HUHPYHTRSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 622.83, ALogP 3.45, HBA 7, HBD 4, PSA 159.77, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: NDQAQUAWHJQVGE-HZPWIFGKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 656.85, ALogP 3.65, HBA 7, HBD 4, PSA 159.77, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: ZUSJEPYDXSSIAZ-NHVLHDLVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 694.89, ALogP 3.53, HBA 9, HBD 4, PSA 186.07, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: JWIOGOVPAFUFAB-OKNAZKIESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 708.92, ALogP 3.92, HBA 9, HBD 4, PSA 186.07, QED 0.15
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2n1
InChIKey: GZOVJNIKHQXVIU-FDJWOJMMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 472.47, ALogP 4.81, HBA 7, HBD 1, PSA 97.74, QED 0.45
Compound (SMILES): O=c1cc(-c2ccoc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2o1
InChIKey: REHATZSDMAYYGC-LZYPDUGYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.45, ALogP 4.49, HBA 7, HBD 1, PSA 91.27, QED 0.44
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LFIFGNCFEBAIHA-JCOUAQLOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 was determined
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 884, ALogP 0.28, HBA 10, HBD 10, PSA 308.24, QED 0.05
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1
InChIKey: AITZMTQUXXOZQF-QYEGGPJFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC1R expressed in HEK293 cell
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 620.21, ALogP 4.97, HBA 5, HBD 2, PSA 67.92, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LTNSZIYAGMZDDY-GUNATADUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 869.98, ALogP -0.06, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCNCC4)ccn23)n1
InChIKey: XLJZIYPUEKTXOQ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 388.45, ALogP 3.65, HBA 6, HBD 2, PSA 81.13, QED 0.56
Compound (SMILES): CS(=O)(=O)CCC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIKey: UZGXHZBWNFJHQD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 579.05, ALogP 5.36, HBA 7, HBD 2, PSA 110.28, QED 0.26
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)c2ccc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1
InChIKey: CDYGFQRKMFZWKB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 548.86, ALogP 7.72, HBA 4, HBD 1, PSA 50.44, QED 0.21
Compound (SMILES): O=c1cc(-c2ccoc2)c2ccc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1
InChIKey: PUNOGAHUBMXANZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 504.38, ALogP 6.66, HBA 5, HBD 1, PSA 63.58, QED 0.25
Compound (SMILES): C[C@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCCO)[C@H](O)C3)CCC[C@@]21C
InChIKey: MBXSPMOLIYZPJV-SKBXKLKZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Induction of differentiation of human HL60 promyelocytes to monocytes
Measurement: ED50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 460.7, ALogP 5.46, HBA 4, HBD 4, PSA 80.92, QED 0.36
Compound (SMILES): C[C@@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCCO)[C@H](O)C3)CCC[C@@]21C
InChIKey: MBXSPMOLIYZPJV-GPEBKTLMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Induction of differentiation of human HL60 promyelocytes to monocytes
Measurement: ED50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.7, ALogP 5.46, HBA 4, HBD 4, PSA 80.92, QED 0.36
Compound (SMILES): CN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIKey: RVEPECICCMOVHO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 402.48, ALogP 3.99, HBA 6, HBD 1, PSA 72.34, QED 0.56
Compound (SMILES): COC(=O)CCCC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIKey: SMSOSQRBSNFBDH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 573.02, ALogP 6.27, HBA 7, HBD 2, PSA 102.44, QED 0.17
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCCC[C@@H]1C(N)=O
InChIKey: LXTAEWNPSMNHDX-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 443.91, ALogP 4.01, HBA 6, HBD 2, PSA 93.37, QED 0.6
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1
InChIKey: QWUFMTBYPAMVOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human whole blood
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 514.42, ALogP 7.06, HBA 4, HBD 1, PSA 50.44, QED 0.23
Compound (SMILES): Oc1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1
InChIKey: SNBBROUTMGTRAU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 411.89, ALogP 4.4, HBA 6, HBD 2, PSA 66.85, QED 0.66
Compound (SMILES): Cn1c(=O)cc(NC2CCN(C/C=C/c3ccccc3)CC2)c2cc(Cl)ccc21
InChIKey: UGDQKRGYVYUTTP-VMPITWQZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 407.95, ALogP 4.78, HBA 4, HBD 1, PSA 37.27, QED 0.66
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1C(N)=O
InChIKey: MRMPJCJPMMLVBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.88, ALogP 2.86, HBA 7, HBD 2, PSA 102.6, QED 0.6
Compound (SMILES): COC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: LJNUYDJKKBIGJB-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 447.9, ALogP 3.11, HBA 7, HBD 2, PSA 102.6, QED 0.52
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(N5CCNCC5)cc4)s3)cc(C)c2C)CC1
InChIKey: PFFUHUKZADCSFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of anti-CD3 antibody-induced IL2 production in human jurkat T cells
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 592.79, ALogP 4.02, HBA 8, HBD 2, PSA 97.88, QED 0.4
Compound (SMILES): CC(C)(C#N)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: MAFMSYWPKNBAHN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 563.7, ALogP 7.45, HBA 5, HBD 0, PSA 74.06, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)N(C)C
InChIKey: QANFVYUCQKENPQ-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.93, ALogP 4.08, HBA 6, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): COCOCCC=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: IWGVBEGLKWWMLK-KUDHUPCOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Induction of differentiation of human HL60 promyelocytes to monocytes
Measurement: ED50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 504.75, ALogP 6.09, HBA 5, HBD 3, PSA 79.15, QED 0.18
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)N4CCNCC4)ncnc32)[C@H](O)[C@@H]1N
InChIKey: VWPGXXNJBZSNKH-QLBZUPSYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of isoproterenol-induced increase of cAMP in HEK293 cell expressing human adenosine A3 receptor
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 560.02, ALogP -0.77, HBA 12, HBD 5, PSA 181.78, QED 0.23
Compound (SMILES): [11CH3]Nc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-BJUDXGSMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from beta amyloid in brain homogenate from Alzheimer's patient
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): COc1ccc([C@H](CN(C)C)[Si]2(O)CCCCC2)cc1
InChIKey: KIXBFSFRCBHKLN-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 293.48
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)cc(C)c2C)CC1
InChIKey: FZWLAIJGXFHQJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of anti-CD3 antibody-induced IL2 production in human jurkat T cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 551.74, ALogP 4.67, HBA 7, HBD 1, PSA 85.85, QED 0.43
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN2CCOC2=O)CCC3)cc1
InChIKey: FBIQASFAEYMVBJ-SSEXGKCCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC fluorogenic substrate
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 644.77, ALogP 4.27, HBA 9, HBD 1, PSA 102.04, QED 0.24
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: WICQDDCNCVTFDX-VJGNERBWSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 523.67, ALogP 5.06, HBA 5, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): COCCCN1C(=O)COc2ccc(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIKey: OKAUHDJQKYCWBT-HHHXNRCGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC fluorogenic substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 635.78, ALogP 4.54, HBA 9, HBD 1, PSA 98.8, QED 0.18
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1
InChIKey: XTVVJSSQHZOGSY-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC fluorogenic substrate
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 605.64, ALogP 2.87, HBA 9, HBD 2, PSA 136.1, QED 0.26
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-]
InChIKey: SVWWALKTOHAUAD-MHMFGPJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94E mutant expressed in COS7 cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 535.31, ALogP 1.73, HBA 9, HBD 3, PSA 162.95, QED 0.19
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C1CCCCC1
InChIKey: ITQXAONDFWOMPJ-IBVKSMDESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 463.62, ALogP 5.77, HBA 5, HBD 1, PSA 67.59, QED 0.44
Compound (SMILES): O=C(O)c1cccc(-n2ccnc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: LDUHSQSKATZTOV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 404.85, ALogP 5.47, HBA 4, HBD 1, PSA 64.35, QED 0.46
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1
InChIKey: RBLCKVWSBGCRJN-KWRHIPAJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC1R expressed in HEK293 cell
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 616.18, ALogP 5.6, HBA 5, HBD 1, PSA 68.78, QED 0.24
Compound (SMILES): CCN(CC)CC(c1ccccc1Cl)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCCc3ccccc32)CC1
InChIKey: HWYQOUFONYZMHA-QVGGVDQBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC4R expressed in HEK293 cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 650.7, ALogP 5.53, HBA 5, HBD 2, PSA 67.92, QED 0.27
Compound (SMILES): Cc1cccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1
InChIKey: HIHDGPOEEVGMGH-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 407.51, ALogP 3.89, HBA 4, HBD 2, PSA 91.22, QED 0.66