lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(CCC(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YJYUIXQWAGWQFA-FPDDQMOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 438.57, ALogP 3.58, HBA 4, HBD 3, PSA 89.87, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@H](CC1CCCCC1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: TYNNJUAZOXULKB-RTBURBONSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 391.54, ALogP 2.41, HBA 3, HBD 5, PSA 117.02, QED 0.24
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)C(=O)NCCC(Cn1cncn1)C1CCCCC1
InChIKey: XDPKKXZLQXHONB-ROPPNANJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.5, ALogP 2.69, HBA 5, HBD 2, PSA 85.83, QED 0.69
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: YZRPOCXUTRHLGV-VABKMULXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 643.81, ALogP 2.48, HBA 9, HBD 5, PSA 196.67, QED 0.06
Compound (SMILES): CS(=O)(=O)CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: AYZHJPKAKMQFQQ-HJOGWXRNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 705.89, ALogP 1.14, HBA 10, HBD 5, PSA 221.58, QED 0.06
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@H]2C(=O)O)cc1
InChIKey: HWOKKMFQJSXDKU-XRKRLSELSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): COc1cccc(-c2nc(CCOc3cccc(C[C@@H]4C(=O)N(c5ccc(C(C)(C)C)cc5)[C@@H]4C(=O)O)c3)c(C)o2)c1
InChIKey: LPCDOMMRICKOBC-JDXGNMNLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 568.67, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.23
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)cc1
InChIKey: HWOKKMFQJSXDKU-YTMVLYRLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): Fc1ccc(-c2nc(C3CCCC3)nc3c2CNCC3)cc1
InChIKey: JHWYCTGSHIXUNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 297.38, ALogP 3.59, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): FC(F)(F)c1ccc(-c2nc(Cc3ccccc3)nc3c2CCNCC3)cc1
InChIKey: MKVDTCNMTYYTHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 383.42, ALogP 4.44, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CNCC3)cc1
InChIKey: ZUHRRJVOTSODOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.38, ALogP 3.52, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): C[C@H]1CN(CCC(=O)N[C@@H](CC2CCCCC2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: DSBWZVBDMGPVLK-KDSXSNECSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 430.59, ALogP 3.92, HBA 4, HBD 3, PSA 89.87, QED 0.58
Compound (SMILES): C[C@H]1CN(CCC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KSBKSXFVNXPLNA-PKSNBKSCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 500.64, ALogP 4.86, HBA 4, HBD 3, PSA 89.87, QED 0.39
Compound (SMILES): C[C@H]1CN(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BEVAPXFMQBERFQ-KDSXSNECSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 424.54, ALogP 3.19, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: VADQRJNCGGKONM-OAQYLSRUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430, ALogP 3.69, HBA 5, HBD 1, PSA 77.04, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)C(Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)C2C(=O)O)cn1
InChIKey: KJPHCDRIBYSNBO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.55, ALogP 4.33, HBA 7, HBD 1, PSA 114.99, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@H]2C(=O)O)c1
InChIKey: XRVNSFDHOMAYDC-XRKRLSELSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: XAGHLFTZTQQKMD-QSVLQNJRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 453.97, ALogP 4.8, HBA 6, HBD 1, PSA 99.08, QED 0.65
Compound (SMILES): Cc1ccc(-c2nc(Cc3ccccc3)nc3c2CCNCC3)cc1
InChIKey: DCODHURRXZDVAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 329.45, ALogP 3.73, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CCNCC3)cc1
InChIKey: UFNOVPGGHCFBLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.41, ALogP 3.56, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): Fc1ccc(Cc2nc3c(c(-c4ccc(F)cc4)n2)CCNCC3)cc1
InChIKey: RCRKYHCZNIGMKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.4, ALogP 3.7, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2C(=O)N(c3ccc(Cl)cc3)C2C(=O)O)c1
InChIKey: SDFVRVMCCOASEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 516.98, ALogP 5.58, HBA 5, HBD 1, PSA 92.87, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: XRVNSFDHOMAYDC-YTMVLYRLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2
InChIKey: YKTUSHSSKIWDRY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.49, ALogP 3.7, HBA 4, HBD 1, PSA 68.7, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CCO)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: ISTJTXCHNMSNHC-RVXRQPKJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 443.93, ALogP 3.38, HBA 7, HBD 2, PSA 119.31, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2nc(C3CCCC3)nc3c2CCNCC3)cc1
InChIKey: HTNMVRVINOXEIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 318.42, ALogP 3.36, HBA 4, HBD 1, PSA 61.6, QED 0.92
Compound (SMILES): CC[C@]1(C(=O)O)OC[C@@H](CCCCc2nc(-c3ccccc3)oc2C)CO1
InChIKey: NXIZKFYYHVTHFH-NBEIKUQISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha by transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.45, ALogP 4.22, HBA 5, HBD 1, PSA 81.79, QED 0.7
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2C(=O)N(c3ccc(F)cc3)C2C(=O)O)c1
InChIKey: XUCFNKPVYCHTKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 500.53, ALogP 5.07, HBA 5, HBD 1, PSA 92.87, QED 0.32
Compound (SMILES): CC(c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: MBRIMRDPTYPREW-FNPAOQGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 413.9, ALogP 4.02, HBA 6, HBD 1, PSA 99.08, QED 0.79
Compound (SMILES): N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1
InChIKey: VLENRKZVWUVYFG-HZFUHODCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 643.81, ALogP 2.72, HBA 7, HBD 3, PSA 152.79, QED 0.15
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2cccnc2N2CCCC2)c1Cl
InChIKey: YLQKDPPGEQXFEU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.29, ALogP 4.18, HBA 6, HBD 1, PSA 58.87, QED 0.71
Compound (SMILES): COc1ccc(N2C(=O)C(Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)C2C(=O)O)cc1
InChIKey: DKIUFVFEAUCDLY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(C3CCCC3)nc3c2CCNCC3)cc1
InChIKey: ZLXCOEKWZRBKGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 323.44, ALogP 3.5, HBA 4, HBD 1, PSA 47.04, QED 0.94
Compound (SMILES): Fc1ccc(-c2nc(C3CCCC3)nc3c2CCNCC3)cc1
InChIKey: ZFKHQIZFZFIFOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 311.4, ALogP 3.63, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): Cc1ccc(-c2nc(C3CCCC3)nc3c2CCNCC3)cc1
InChIKey: DLYKTYPCAAZRLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 307.44, ALogP 3.8, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): C[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](C[C@@H]1CCCN(C(=N)N)C1)C(=O)c1nccs1
InChIKey: IWOJWBTVEOHVDZ-BVSLBCMMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 567.72, ALogP 1.5, HBA 7, HBD 3, PSA 152.79, QED 0.21
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: JTGDXZKJMAMXST-YTMVLYRLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 573.09, ALogP 6.88, HBA 5, HBD 1, PSA 92.87, QED 0.22
Compound (SMILES): CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: VURVNYUMSCKMDC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 512.68, ALogP 5.63, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: UALAMQRWRIVLLQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.58, ALogP 4.07, HBA 9, HBD 0, PSA 86.01, QED 0.31
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1
InChIKey: XZZVNLYLIJCASD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human C33a cells
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 525.66, ALogP 6.44, HBA 7, HBD 1, PSA 85.75, QED 0.28
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: KLMMAKNMYZDQAM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.55, ALogP 3.73, HBA 5, HBD 1, PSA 92.51, QED 0.65
Compound (SMILES): Cc1ccccc1N1CCN(C[C@H](C)Nc2ncnc3c(C)csc23)CC1
InChIKey: ZDMCPPODOFBLOM-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at LPA3 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.55, ALogP 3.93, HBA 6, HBD 1, PSA 44.29, QED 0.73
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at LPA3 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(CC#N)CCc1ccccc1
InChIKey: OEYBHIGZLOCAEO-FOIFJWKZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 461.57, ALogP 2.87, HBA 8, HBD 2, PSA 131.74, QED 0.42
Compound (SMILES): Cc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: GNAFTHDBPJUMAT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.63, ALogP 4.28, HBA 9, HBD 0, PSA 72.87, QED 0.32
Compound (SMILES): CCc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: LJDQESSYTJNKOI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 528.75, ALogP 6.09, HBA 8, HBD 0, PSA 59.73, QED 0.19
Compound (SMILES): Cc1cc(-c2nc3cc4c(cc3o2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)CC4)n(C)n1
InChIKey: PXMXBPLOQSHMBE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 518.65, ALogP 4.21, HBA 11, HBD 0, PSA 103.83, QED 0.23
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C)sc6cc5CC4)n3C)cccc2n1
InChIKey: MXYJVPGKILUPBU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 514.72, ALogP 5.84, HBA 8, HBD 0, PSA 59.73, QED 0.21
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6ncoc6cc5CC4)n3C)cccc2n1
InChIKey: HRBGKICNPOCYPZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.63, ALogP 5.06, HBA 8, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(-c7cc(C)nn7C)oc6cc5CC4)n3C)cccc2n1
InChIKey: XBWBWCMBNYVAKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 578.75, ALogP 5.77, HBA 10, HBD 0, PSA 90.69, QED 0.17
Compound (SMILES): Cc1cc(-c2nc3c4c(ccc3o2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)CC4)n(C)n1
InChIKey: KHTUQDQSUXMHQA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 518.65, ALogP 4.21, HBA 11, HBD 0, PSA 103.83, QED 0.23
Compound (SMILES): Nc1ncnc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: CRDOKQQUTKTJRC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human C33a cells
Measurement: IC50 = 1834 nM (pChEMBL 5.739999771118164)
Descriptors: MW 527.63, ALogP 5.42, HBA 7, HBD 2, PSA 105.72, QED 0.31
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(C(/C=C/c2ccccc2)CC#N)n1
InChIKey: HUUYOGBICCOZPQ-IHZJTGQXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.55, ALogP 2.95, HBA 8, HBD 2, PSA 131.74, QED 0.45
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(F)(F)C(F)(F)F)oc4cc3CC2)n1C
InChIKey: DOTHXJXYLNKQOQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.53, ALogP 5.16, HBA 9, HBD 0, PSA 86.01, QED 0.18
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(F)(F)C(F)(F)F)oc6cc5CC4)n3C)cccc2n1
InChIKey: HRUTWQCXFHLYSD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 602.63, ALogP 6.72, HBA 8, HBD 0, PSA 72.87, QED 0.12
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(/C=C/c1ccccc1)CC#N
InChIKey: RMNDMIMZDUFCHM-IHZJTGQXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 459.55, ALogP 2.95, HBA 8, HBD 2, PSA 131.74, QED 0.45
Compound (SMILES): CCc1nc2cc3c(c(Br)c2o1)CCN(C(C)CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: JURMKPGGUGOQIP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 605.61, ALogP 6.78, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C(F)(F)F)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: XURXMJIMPKTNSF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 645.55, ALogP 7.23, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(CC5CC5)oc4cc3CC2)n1C
InChIKey: FQKBVZIGJYRJIJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.62, ALogP 4.46, HBA 9, HBD 0, PSA 86.01, QED 0.27
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(N7CCCCC7)oc6cc5CC4)n3C)cccc2n1
InChIKey: QWRZAQFQULNINP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 567.76, ALogP 6.05, HBA 9, HBD 0, PSA 76.11, QED 0.17
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(N(C)C)oc6cc5CC4)n3C)cccc2n1
InChIKey: YZVLQPHHXCJUBM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 527.7, ALogP 5.13, HBA 9, HBD 0, PSA 76.11, QED 0.21
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4ncoc4cc3CC2)n1C
InChIKey: PSMOCFUMBCKOPV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.53, ALogP 3.5, HBA 9, HBD 0, PSA 86.01, QED 0.34
Compound (SMILES): Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: OYUFXMRRZYKKDL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.56, ALogP 3.81, HBA 9, HBD 0, PSA 86.01, QED 0.33
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: KESMZCYRWONIJD-QFIPXVFZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.62, ALogP 5.43, HBA 6, HBD 2, PSA 100.79, QED 0.33
Compound (SMILES): CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChIKey: DOIRQSBPFJWKBE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.35, ALogP 3.6, HBA 4, HBD 0, PSA 52.6, QED 0.54
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(-c7cc(C)nn7C)nc6c5CC4)n3C)cccc2n1
InChIKey: NZPLLWYDJFVQEH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 578.75, ALogP 5.77, HBA 10, HBD 0, PSA 90.69, QED 0.17
Compound (SMILES): CCN(CC)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIKey: JNZMNQVFIPASOT-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 8239 nM (pChEMBL 5.079999923706055)
Descriptors: MW 406.55, ALogP 3.89, HBA 4, HBD 0, PSA 70.83, QED 0.76
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCN4CCCC4)c(O)cc3c21
InChIKey: YBBYEUMFVCYTJT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdc2 kinase PY15 phosphorylation in HT29 cells by Western blot
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.99, ALogP 5.65, HBA 4, HBD 3, PSA 85.43, QED 0.24
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCN4CCOCC4)c(O)cc3c21
InChIKey: XGLYUVWSAYIXMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdc2 kinase PY15 phosphorylation in HT29 cells by Western blot
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 503.99, ALogP 4.89, HBA 5, HBD 3, PSA 94.66, QED 0.26
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: DJHAFQLSNXBKIX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 591.58, ALogP 6.52, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(CC7CC7)oc6cc5CC4)n3C)cccc2n1
InChIKey: KFMDKMLEGDZMCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 538.72, ALogP 6.02, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1noc2cc3c(cc12)CCN(CCCSc1nnc(-c2ccc(C(F)(F)F)cc2)n1C)CC3
InChIKey: FLIIXHVRMXEDPQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 501.58, ALogP 5.53, HBA 7, HBD 0, PSA 59.98, QED 0.26
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C)oc6cc5CC4)n3C)cccc2n1
InChIKey: XQYFTHHWGHOOSS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.66, ALogP 5.37, HBA 8, HBD 0, PSA 72.87, QED 0.23
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1
InChIKey: RFDVMOUXHKTCDO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 212.25, ALogP 2.52, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
InChIKey: ZWLFHHHQRUYIBT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 288.35, ALogP 4.19, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccccc1
InChIKey: UVIOPWAIOGENCM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 294.38, ALogP 4.25, HBA 3, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1
InChIKey: DKPQHFZUICCZHF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST tagged TbetaR-1 (unknown origin) in the presence of 33 P-gamma ATP
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 343.43, ALogP 4.69, HBA 4, HBD 1, PSA 67.35, QED 0.57
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5c(Cl)cc6oc(C)nc6c5CC4)n3C)cccc2n1
InChIKey: HULQLOOBDVQQSC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 533.1, ALogP 6.02, HBA 8, HBD 0, PSA 72.87, QED 0.2
Compound (SMILES): Cc1[nH]/c(=N/S(=O)(=O)c2cccc([N+](=O)[O-])c2)sc1C(C)(C)C
InChIKey: DFVDHJMWARYDNV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 355.44, ALogP 2.88, HBA 5, HBD 1, PSA 105.43, QED 0.67
Compound (SMILES): CCc1nc2cc3c(c(C)c2o1)CCN(C(C)CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: VNUWHBRXYDCOFA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 540.74, ALogP 6.32, HBA 8, HBD 0, PSA 72.87, QED 0.22
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: ILAPINSYTQOSTH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 580.68, ALogP 6.78, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): CN(C)CCCCc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O
InChIKey: CWXCDIQIRXEVOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdc2 kinase PY15 phosphorylation in HT29 cells by Western blot
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 461.95, ALogP 5.12, HBA 4, HBD 3, PSA 85.43, QED 0.27
Compound (SMILES): COCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: TZVRVTZSSPWUGF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 528.68, ALogP 5.21, HBA 9, HBD 0, PSA 82.1, QED 0.2
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(F)F)oc6cc5CC4)n3C)cccc2n1
InChIKey: MMAVGOXTOMTHGO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 548.66, ALogP 6.17, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(C)(F)F)oc4cc3CC2)n1C
InChIKey: KGDPFNITOFAOLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.56, ALogP 4.61, HBA 9, HBD 0, PSA 86.01, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4onc(C)c4cc3CC2)n1C
InChIKey: VPCYWMAVRBKXBM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.56, ALogP 3.81, HBA 9, HBD 0, PSA 86.01, QED 0.33
Compound (SMILES): CCc1noc2cc3c(cc12)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: RTMHXVRCXRAHLV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 512.68, ALogP 5.63, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6onc(C)c6cc5CC4)n3C)cccc2n1
InChIKey: OZZLMZAQJKSGCB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 498.66, ALogP 5.37, HBA 8, HBD 0, PSA 72.87, QED 0.23
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)s1
InChIKey: AGHXSXMZVMLSGU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 522.62, ALogP 5.3, HBA 9, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cn1c(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)nnc1-c1ccccc1
InChIKey: PMOFOATUAABMTD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 487.55, ALogP 5.23, HBA 7, HBD 0, PSA 59.98, QED 0.27
Compound (SMILES): Cc1cc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2cn1
InChIKey: RLZDEABBOHACIP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 537.74, ALogP 5.63, HBA 8, HBD 0, PSA 64.66, QED 0.2
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCOCC3)cc2n1CCO
InChIKey: VSGRXSHIXKUPPN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdc2 kinase PY15 phosphorylation in HT29 cells by Western blot
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 550.01, ALogP 3.8, HBA 8, HBD 3, PSA 113.26, QED 0.23
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCCC3)cc2n1CCO
InChIKey: WIXXUCKYLZMMCZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdc2 kinase PY15 phosphorylation in HT29 cells by Western blot
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 534.01, ALogP 4.56, HBA 7, HBD 3, PSA 104.03, QED 0.23
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCO
InChIKey: MXQJCXBZZGUBSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 420.85, ALogP 4.09, HBA 5, HBD 3, PSA 91.56, QED 0.43
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: COKSKIXACCXTRS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 526.71, ALogP 6.07, HBA 8, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)OCCN6)n3C)cccc2n1
InChIKey: AJBBNBBBDUCRTB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 500.67, ALogP 4.73, HBA 8, HBD 1, PSA 68.1, QED 0.3
Compound (SMILES): Cc1ccc(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)cn1
InChIKey: YROMCCIDISNCOF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.57, ALogP 4.93, HBA 8, HBD 0, PSA 72.87, QED 0.27
Compound (SMILES): Cc1ncccc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)n1C
InChIKey: IQFXDOJWHPEPAA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 502.57, ALogP 4.93, HBA 8, HBD 0, PSA 72.87, QED 0.27
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1
InChIKey: SXDMGWZDRWQMPS-DLBZAZTESA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10
Measurement: Ki > 5346 nM (pChEMBL 5.271999835968018)
Descriptors: MW 462.43, ALogP 2.58, HBA 6, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): CN(C)CCCOc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2CCO)C(=O)NC3=O
InChIKey: JAAWGUUOBQPIMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdc2 kinase PY15 phosphorylation in HT29 cells by Western blot
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 507.97, ALogP 4.03, HBA 7, HBD 3, PSA 104.03, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: WAWZDKTUQQRILI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 552.63, ALogP 6, HBA 8, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: BVMLPMCCWDUGDH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.66, ALogP 5.29, HBA 8, HBD 0, PSA 72.87, QED 0.3
Compound (SMILES): CCc1nc2cc3c(c(C)c2o1)CCN(CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: HGTGAIQIJPCZMF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 512.68, ALogP 5.54, HBA 8, HBD 0, PSA 72.87, QED 0.28
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(CC(F)(F)F)oc6cc5CC4)n3C)cccc2n1
InChIKey: LAGGNVKIMAMGMQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 566.65, ALogP 6.17, HBA 8, HBD 0, PSA 72.87, QED 0.17
Compound (SMILES): CC(=O)N1CCOc2cc3c(cc21)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: MDWSQWMMLXSJIP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 542.71, ALogP 4.67, HBA 8, HBD 0, PSA 76.38, QED 0.26
Compound (SMILES): Cc1cnc(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)cn1
InChIKey: CLKWUUNGQCSMKW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 503.55, ALogP 4.32, HBA 9, HBD 0, PSA 85.76, QED 0.28
Compound (SMILES): CC(C)(C)c1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: KCBXQUWPZNVZIG-VQTJNVASSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 450.54, ALogP 2.86, HBA 6, HBD 3, PSA 104.96, QED 0.41
Compound (SMILES): CC(C)c1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: FLPIBFXJTDQPCO-VQTJNVASSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki = 3305 nM (pChEMBL 5.480000019073486)
Descriptors: MW 436.51, ALogP 2.69, HBA 6, HBD 3, PSA 104.96, QED 0.41
Compound (SMILES): CCCOc1ccc(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GUFHDBFHNDUDJA-MRWIZJNUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 503.68, ALogP 6.53, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: KJWBLKINPVCYRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.63, ALogP 5.22, HBA 4, HBD 1, PSA 79.62, QED 0.56
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C(F)(F)F)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: KBAMXOZNCXYSJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 617.5, ALogP 6.45, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): CCc1nc2cc3c(c(Br)c2o1)CCN(CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: YGOJZWAMJUGUJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 577.55, ALogP 6, HBA 8, HBD 0, PSA 72.87, QED 0.23
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)N(S(C)(=O)=O)CCO6)n3C)cccc2n1
InChIKey: UTIUIZHJMLEUQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 578.76, ALogP 4.08, HBA 9, HBD 0, PSA 93.45, QED 0.24
Compound (SMILES): CCc1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: ITVUSPVMUHFUQB-AZUAARDMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki = 3306 nM (pChEMBL 5.480000019073486)
Descriptors: MW 422.49, ALogP 2.13, HBA 6, HBD 3, PSA 104.96, QED 0.42
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)C(F)(F)F)nc4c3CC2)n1C
InChIKey: VCJRZGBNXMAJCB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 542.53, ALogP 5.16, HBA 9, HBD 0, PSA 86.01, QED 0.18
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nc3ccccn23)cc1
InChIKey: UWFRWYGMHWPIMQ-JKSUJKDBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 462.43, ALogP 2.58, HBA 6, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): CCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GUFHDBFHNDUDJA-GXJYFLSQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 503.68, ALogP 6.53, HBA 3, HBD 2, PSA 75.63, QED 0.37