lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCCCCCCCCCCCCCCCC(=O)O
InChIKey: DZIILFGADWDKMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.45, ALogP 5.56, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1C
InChIKey: SLTNNJBBASOAGZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 5.68, HBA 5, HBD 0, PSA 74.63, QED 0.38
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc3ccccc23)cc1
InChIKey: BHCNBOYQRZMOET-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC)n1
InChIKey: WKRINZBUJBYXQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli BL21
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.38, ALogP 1.06, HBA 8, HBD 2, PSA 129.32, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(NC(=O)c4cccc(N(C)C)c4)c3)c2cc1OC
InChIKey: AEFNXPBFFTWXPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against Epidermal growth factor receptor tyrosine kinase activity
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.95, ALogP 5.36, HBA 7, HBD 2, PSA 88.61, QED 0.37
Compound (SMILES): CCOc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(OCC)n1
InChIKey: OUZCKOBLSZETAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli BL21
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 353.4, ALogP 0.93, HBA 8, HBD 2, PSA 129.32, QED 0.72
Compound (SMILES): CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: NXMZBNYLCVTRGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 > 84200 nM (pChEMBL 4.074999809265137)
Descriptors: MW 393.47, ALogP 3.87, HBA 6, HBD 0, PSA 73.56, QED 0.51
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)c4cccc(N(C)C)c4)c3)c2cc1OC
InChIKey: GGJVKAJEYVJTHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against Epidermal growth factor receptor tyrosine kinase activity
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 443.51, ALogP 4.71, HBA 7, HBD 2, PSA 88.61, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nn3ncccc23)cc1
InChIKey: OLJWOEDAXHKELW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 3.61, HBA 5, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: MREWDDFZIOFBSH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 473.36, ALogP 6.37, HBA 5, HBD 0, PSA 74.63, QED 0.31
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc(Cl)c2)c(-c2cccc(Cl)c2)c1
InChIKey: ZKGMOWKLQHTNAR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 549.46, ALogP 8.03, HBA 5, HBD 0, PSA 74.63, QED 0.2
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc3ccccc23)c(-c2ccc3c(c2)OCO3)c1
InChIKey: ROAIJQUDYCHYLP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 574.64, ALogP 7.61, HBA 7, HBD 0, PSA 93.09, QED 0.19
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cccnc43)cc2F)c1
InChIKey: DIPIGKJYPIWQRI-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.44, ALogP 4.3, HBA 7, HBD 3, PSA 127.5, QED 0.19
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(N(C)C)c4)ccc3C)c2cc1OC
InChIKey: QDOVLFKADZRMPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against Epidermal growth factor receptor tyrosine kinase activity
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 457.53, ALogP 5.02, HBA 7, HBD 2, PSA 88.61, QED 0.4
Compound (SMILES): N#CSc1ccc(S(N)(=O)=O)cc1
InChIKey: JAOXYZVWRQDPGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory concentration against human cystolic isozyme V of Carbonic anhydrase
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 214.27, ALogP 0.91, HBA 4, HBD 1, PSA 83.95, QED 0.59
Compound (SMILES): N=C(N)c1cccc(-n2nc(-c3cccnc3)cc2C(=O)Nc2ccc(-n3cnc4cc(Cl)ccc43)cc2)c1
InChIKey: YKXILNHOJFGFJF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 533, ALogP 5.46, HBA 7, HBD 3, PSA 127.5, QED 0.19
Compound (SMILES): COc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(OC)n1
InChIKey: OYPDGCHJUOUHCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli BL21
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 325.35, ALogP 0.15, HBA 8, HBD 2, PSA 129.32, QED 0.77
Compound (SMILES): COc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(OC)n1
InChIKey: SQXSYGOKFJEWOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli BL21
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 339.38, ALogP 0.19, HBA 8, HBD 2, PSA 129.32, QED 0.73
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(CC(=O)Nc3ccc(-n4cnc5ccccc54)cc3)Cc3ccccc3)c2c1
InChIKey: GIJAFZZBRFHAFR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 512.62, ALogP 6.15, HBA 4, HBD 4, PSA 112.58, QED 0.14
Compound (SMILES): CC(C)Oc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)nn2n1
InChIKey: LONRODHMYASWJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.49, ALogP 4.39, HBA 6, HBD 0, PSA 73.56, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cn1
InChIKey: ATSGTJJGLIGHTK-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 4.46, HBA 7, HBD 0, PSA 96.75, QED 0.41
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccncc43)cc2F)c1
InChIKey: OIMVSHQLQYINLD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 508.44, ALogP 4.3, HBA 7, HBD 3, PSA 127.5, QED 0.19
Compound (SMILES): N=C(N)c1cccc(-n2nc(-c3cccnc3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIKey: YPCCPZGSXDLRRE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 498.55, ALogP 4.81, HBA 7, HBD 3, PSA 127.5, QED 0.22
Compound (SMILES): COC(=O)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: KQVIWUMYUUQBQN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like 1 expressed in HEK293 cells 
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 497.56, ALogP 5.54, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cscn2)cc1
InChIKey: JBPMUXHYANUBMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 528.63, ALogP 5.37, HBA 7, HBD 2, PSA 92.79, QED 0.32
Compound (SMILES): CCOc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(OCC)n1
InChIKey: VNLQTNPEUBKUHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli BL21
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 367.43, ALogP 0.97, HBA 8, HBD 2, PSA 129.32, QED 0.67
Compound (SMILES): [O-][N+]1(CCC(c2ccccc2)c2ccccc2)CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ZGZZPQUSXMOPHW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like 1 expressed in HEK293 cells 
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.52, ALogP 6.22, HBA 2, HBD 1, PSA 43.29, QED 0.35
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccc(Cl)cc43)cc2F)c1
InChIKey: LSIQRMHAHHGORM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 541.9, ALogP 5.56, HBA 6, HBD 3, PSA 114.61, QED 0.15
Compound (SMILES): O=C(O)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: SVRQKJVLFDRETN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like 1 expressed in HEK293 cells 
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.53, ALogP 5.45, HBA 3, HBD 2, PSA 60.77, QED 0.47
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1
InChIKey: JYJLUJUISXAZAF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human histamine H3 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.74, ALogP 3.45, HBA 1, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3C#N)cc2)[C@H]1C(=O)NO
InChIKey: BMHWXBBJSOMNRF-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.5, ALogP 1.55, HBA 7, HBD 3, PSA 139.96, QED 0.45
Compound (SMILES): Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: UTAGRFZAWOLQHO-PZJWPPBQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human collagenase 3 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured every 5 mins for 1 hr by fluorescence analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc(-c5ccccc5)c4)cc3)c2c1
InChIKey: MDFMMWJAJRKSRK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 524.63, ALogP 6.27, HBA 4, HBD 4, PSA 112.58, QED 0.14
Compound (SMILES): CS(=O)(=O)c1ccc2[nH]c(NC(=O)c3ccc(CNC(=O)C(Cc4ccccc4)c4c[nH]c5ccc(C(=N)N)cc45)cc3)nc2c1
InChIKey: KYRYSUCVLCYOAP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 633.73, ALogP 4.63, HBA 6, HBD 6, PSA 186.68, QED 0.09
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(N)ccc43)cc2F)c1
InChIKey: SZCUDERAYZVADS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 522.47, ALogP 4.49, HBA 7, HBD 4, PSA 140.63, QED 0.12
Compound (SMILES): Clc1ccc(C2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIKey: OREKERSNHHDONJ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 516.58, ALogP 5.89, HBA 4, HBD 4, PSA 112.58, QED 0.16
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(Cl)ccc43)cc2F)c1
InChIKey: MQHMGLMHMVFZSM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 541.9, ALogP 5.56, HBA 6, HBD 3, PSA 114.61, QED 0.15
Compound (SMILES): COC(=O)C(CCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: WEHXYCJSKSNRKW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like 1 expressed in HEK293 cells 
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 532, ALogP 6.19, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIKey: YQUZVLWPXTXQDM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.62, ALogP 5.43, HBA 4, HBD 4, PSA 112.58, QED 0.16
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3ccc(C(=O)Nc4nc5ccccc5[nH]4)cc3)c2c1
InChIKey: IYMRRCSPSAPBJQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 555.64, ALogP 5.22, HBA 4, HBD 6, PSA 152.54, QED 0.11
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)c2c1
InChIKey: RDPBUVKWMUSHAA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 555.64, ALogP 5.22, HBA 4, HBD 6, PSA 152.54, QED 0.11
Compound (SMILES): O=C(O)C(CCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: HADBIOYOPIXEAZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like 1 expressed in HEK293 cells 
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 517.98, ALogP 6.1, HBA 3, HBD 2, PSA 60.77, QED 0.4
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1C2C=C(c3ccc4ccccc4c3)CC1CC2
InChIKey: ZECABFDWVHQCGW-STEQJIOHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1A receptor expressed in CHO cells was determined using [3H]8-OH-DPAT radioligand
Measurement: Ki = 173.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 424.54, ALogP 5.38, HBA 3, HBD 2, PSA 48.49, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)ncn2-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C(=N)N)c2)c(F)c1
InChIKey: QIIJPFFGWFOIHG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 521.48, ALogP 5.21, HBA 6, HBD 3, PSA 114.61, QED 0.17
Compound (SMILES): O=C1C(c2ccc(C(F)(F)F)cc2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIKey: ASGNSBZVWDMQMJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human Delta opioid receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 428.5, ALogP 5.41, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): NS(=O)(=O)c1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: VDPWQQORTOWPSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory concentration against human cystolic isozyme V of Carbonic anhydrase
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 259.27, ALogP 0.85, HBA 6, HBD 1, PSA 116.19, QED 0.63
Compound (SMILES): COC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: NVAROXIKIBRSFM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like 1 expressed in HEK293 cells 
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 464.01, ALogP 5.17, HBA 4, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CC2CCC1N2CCOc1cccc2[nH]ccc12
InChIKey: FYKWKUAISYHKLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1A receptor expressed in CHO cells was determined using [3H]8-OH-DPAT radioligand
Measurement: Ki = 111.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 383.5, ALogP 5.35, HBA 2, HBD 2, PSA 44.05, QED 0.49
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(I)ccc3[nH]2)CC1
InChIKey: MKCPCDUXKIKLCG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human histamine H3 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.21, ALogP 2.16, HBA 2, HBD 1, PSA 39.34, QED 0.78
Compound (SMILES): CN(C)CCNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: MLTLWPXZLVOWJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human histamine H3 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.74, ALogP 2.11, HBA 2, HBD 2, PSA 48.13, QED 0.89
Compound (SMILES): CN1CCC(C(O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: SUTGXNOYPAKZBG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human histamine H3 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.78, ALogP 3.2, HBA 2, HBD 2, PSA 39.26, QED 0.89
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(C(F)(F)F)ccc43)cc2F)c1
InChIKey: LBFYGRDPTBUEKV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 575.45, ALogP 5.92, HBA 6, HBD 3, PSA 114.61, QED 0.14
Compound (SMILES): O=C(O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: RQAOZORDGPLHFC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like 1 expressed in HEK293 cells 
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449.98, ALogP 5.08, HBA 3, HBD 2, PSA 60.77, QED 0.53
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc([N+](=O)[O-])ccc43)cc2F)c1
InChIKey: WUSRGHHERUYXLJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 552.45, ALogP 4.81, HBA 8, HBD 3, PSA 157.75, QED 0.09
Compound (SMILES): CC(C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1c[nH]c2ccc(C(=N)N)cc12
InChIKey: AFEFYKVGLKZFNF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.49, ALogP 4.53, HBA 4, HBD 4, PSA 112.58, QED 0.25
Compound (SMILES): O=C1C(c2ccc(Cl)c(Cl)c2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIKey: DVTNAPPKBSPOMR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for human Opioid receptor kappa 1
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 429.39, ALogP 5.7, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccc(Cl)cc1Cl)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: ANNPALXBOKTDBF-VYIIXAMBSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition concentration required against caspase-7
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.28, ALogP 2.74, HBA 5, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): N/C(S)=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VPFNITBWKKKRLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory concentration against human cystolic isozyme V of Carbonic anhydrase
Measurement: IC50 = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 246.32, ALogP -0.09, HBA 4, HBD 4, PSA 110.57, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1
InChIKey: XGNLXIVLBLLTIG-HOEZUYQWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of MIP-1beta ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 400.43, ALogP 2.08, HBA 7, HBD 1, PSA 99.13, QED 0.53
Compound (SMILES): CN(C)CCNC(=O)c1nc2cc(Cl)ccc2[nH]1
InChIKey: VGYKBDNOSMIDBE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Effective concentration required against human histamine H3 receptor was determined by the inhibition of the cAMP stimulated beta-galactosidase transcription in SK-N-MC cells
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 266.73, ALogP 1.51, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccc4ccccc43)cc2F)c1
InChIKey: IOUJEXDJFKAVEA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 506.46, ALogP 5.51, HBA 5, HBD 3, PSA 101.72, QED 0.17
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIKey: NTLLPLUWZPVXAP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 489.46, ALogP 4.77, HBA 6, HBD 3, PSA 114.61, QED 0.24
Compound (SMILES): C1=C(c2cc3ccccc3[nH]2)CC2CCC1N2CCOc1cccc2ncccc12
InChIKey: XXYVBOMSGAYZIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1A receptor expressed in CHO cells was determined using [3H]8-OH-DPAT radioligand
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 395.51, ALogP 5.42, HBA 3, HBD 1, PSA 41.15, QED 0.49
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: ZHCXOELPVFPGHI-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1K9
Assay: Inhibitory concentration against rat TACE
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CCC(C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1c[nH]c2ccc(C(=N)N)cc12
InChIKey: MVIMTQPKTBMOAO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 436.52, ALogP 4.92, HBA 4, HBD 4, PSA 112.58, QED 0.22
Compound (SMILES): N=C(N)c1cccc(-n2nc(Cn3ccnc3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIKey: DGDYVKYCUQMCEL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 501.55, ALogP 3.99, HBA 8, HBD 3, PSA 132.43, QED 0.22
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIKey: SAOAIXOGVSHQNA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.61, ALogP 5.34, HBA 5, HBD 5, PSA 138.6, QED 0.11
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: LADLMCQOCHQFDT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 435.49, ALogP 4.06, HBA 6, HBD 3, PSA 114.61, QED 0.29
Compound (SMILES): CN1CCC(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: FHRAPXRGARHUGJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human histamine H3 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 276.77, ALogP 3.35, HBA 2, HBD 1, PSA 36.1, QED 0.85
Compound (SMILES): CN1CCN(C(=O)c2nc3ccc(Cl)cc3[nH]2)CC1
InChIKey: MOIWSUQWIOVGRH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 278.74, ALogP 1.6, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)[C@H]1C[C@@H]1[C@H](O)[C@H]1CC=CC(=O)O1
InChIKey: BJDMHAYLPGRUFH-XRBUDWHNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of MIP-1beta ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 386.4, ALogP 1.77, HBA 7, HBD 2, PSA 110.13, QED 0.54
Compound (SMILES): [O-][N+]1(CCC(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: MDSVMKMYXTVWGS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like 1 expressed in HEK293 cells 
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.96, ALogP 6.88, HBA 2, HBD 1, PSA 43.29, QED 0.3
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccnc3)cc2)c1
InChIKey: MBUSOSLPKAWWDF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 439.4, ALogP 3.61, HBA 6, HBD 3, PSA 114.61, QED 0.33
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(CCc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIKey: NJOJGBCXGMXSRK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 530.61, ALogP 6.29, HBA 4, HBD 4, PSA 112.58, QED 0.14
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccc4ccccc4c3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIKey: VRTLCVDTLDWAER-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 566.64, ALogP 7.05, HBA 4, HBD 4, PSA 112.58, QED 0.12
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3cccc(C(=O)O)c3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIKey: BQYOJZIZDYPTRZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 560.59, ALogP 5.59, HBA 5, HBD 5, PSA 149.88, QED 0.12
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(Cl)c(Cl)cc43)cc2F)c1
InChIKey: OWWJAGHMUKHZEI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 576.34, ALogP 6.21, HBA 6, HBD 3, PSA 114.61, QED 0.13
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1c[nH]c2ccc(C(=N)N)cc12
InChIKey: NIEHJKGSSZTFAO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 436.52, ALogP 4.71, HBA 4, HBD 4, PSA 112.58, QED 0.24
Compound (SMILES): Clc1ccc(C2CC3CCCCC2N3)cn1
InChIKey: PSZQXCJRVPDKIE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 236.75, ALogP 3.12, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Oc1ccc(-c2nn3cc(O)cnc3c2-c2ccc(O)cc2)cc1
InChIKey: XZDBAWYEMYSRFY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 3333 nM (pChEMBL 5.480000019073486)
Descriptors: MW 319.32, ALogP 3.18, HBA 6, HBD 3, PSA 90.88, QED 0.53
Compound (SMILES): COc1ccc(/C=C\C(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1
InChIKey: XGNLXIVLBLLTIG-WPSBYKAGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of MIP-1beta ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 400.43, ALogP 2.08, HBA 7, HBD 1, PSA 99.13, QED 0.53
Compound (SMILES): [O-][N+]1(Cc2ccc3ccccc3c2)CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: KXQGWTNCXACIKF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like 1 expressed in HEK293 cells 
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.87, ALogP 6.01, HBA 2, HBD 1, PSA 43.29, QED 0.4
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1C2C=C(c3ccc(Cl)c(Cl)c3)CC1CC2
InChIKey: WLOPEEYIESUMLB-ACBHZAAOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1A receptor expressed in CHO cells was determined using [3H]8-OH-DPAT radioligand
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 443.37, ALogP 5.53, HBA 3, HBD 2, PSA 48.49, QED 0.53
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(N3C(=O)N=C4C=CC=CC43)cc2)c1
InChIKey: FWMYULUWVDVLOE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 505.46, ALogP 4.3, HBA 5, HBD 3, PSA 129.46, QED 0.35
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(CC3CC3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIKey: MNWGSJRYECRAHJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.56, ALogP 5.31, HBA 4, HBD 4, PSA 112.58, QED 0.19
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2F)c1
InChIKey: TWBHVKYRNOGUJS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 507.45, ALogP 4.91, HBA 6, HBD 3, PSA 114.61, QED 0.18
Compound (SMILES): N=C(N)c1cccc(-n2nc(Cn3cncn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIKey: QMMXCSQBTSXHMF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 502.54, ALogP 3.39, HBA 9, HBD 3, PSA 145.32, QED 0.23
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccccn1
InChIKey: DCNFOZPTCDBWRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.42, ALogP 3.43, HBA 4, HBD 1, PSA 62.82, QED 0.8
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(F)cc1
InChIKey: OCTQSGGVEFSDOV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.38, ALogP 3.61, HBA 2, HBD 1, PSA 49.93, QED 0.8
Compound (SMILES): CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 556.77, ALogP 7.05, HBA 6, HBD 1, PSA 88.85, QED 0.13
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2N=CCC2C#N)nc1
InChIKey: XNYVGGJJENHRBZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibitory concentration against dipeptidyl peptidase IV of porcine kidney
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 297.32, ALogP 0.07, HBA 7, HBD 2, PSA 117.2, QED 0.72
Compound (SMILES): Cc1ccccc1Oc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1
InChIKey: ZXSHUUVACBVHFP-IEBWSBKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 407.44, ALogP 1.59, HBA 7, HBD 3, PSA 122.16, QED 0.51
Compound (SMILES): Cc1cccc(Oc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c1
InChIKey: YEBHJCQWJHLMTP-IEBWSBKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 407.44, ALogP 1.59, HBA 7, HBD 3, PSA 122.16, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3F)c(C#N)[nH]c2c1
InChIKey: XAOIOAYWZAVEIW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 364.4, ALogP 3.87, HBA 4, HBD 1, PSA 73.72, QED 0.77
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCCO)c2C2(CCCCC2)N1
InChIKey: JMCCOEJBVQAXPU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 310.78, ALogP 3.01, HBA 3, HBD 3, PSA 70.59, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(COc2ccc(Cl)c3c2C2(CCCCC2)NC(=O)N3)o1
InChIKey: LRJDXDRKLRBINJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 418.88, ALogP 4.98, HBA 5, HBD 2, PSA 89.8, QED 0.67
Compound (SMILES): NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: MJWHBKTUULEGMJ-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 532.09, ALogP 2.89, HBA 5, HBD 3, PSA 90.7, QED 0.44
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: XMJAJFVLHDIEHF-CRBRZBHVSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Inhibition of human TRPV3 expressed in CHO cells assessed as reduction in 2-APB induced channel current at -80 mV by whole-cell patch clamp electrophysiology
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 332.44, ALogP 2.77, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1
InChIKey: HMLIQWYFUWNFED-ZPHPHTNESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 34250 nM (pChEMBL 4.460000038146973)
Descriptors: MW 330.46, ALogP 3.34, HBA 5, HBD 1, PSA 59.28, QED 0.94
Compound (SMILES): Cc1cccc(C)c1COc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1
InChIKey: SGQACAXGGCVZOS-TZIWHRDSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.5, ALogP 1.68, HBA 7, HBD 3, PSA 122.16, QED 0.47
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2ccccc2F)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: TXSUTEHZKIBGJG-VSJLXWSYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-1 receptor at 10 uM
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 654.23, ALogP 4.9, HBA 5, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): COC(=O)c1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1F
InChIKey: YMNRYTSZOBEQFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 397.42, ALogP 3.79, HBA 5, HBD 1, PSA 76.23, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3F)c(C(N)=O)[nH]c2c1
InChIKey: VXWGLTPHZVFVSR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 382.41, ALogP 3.1, HBA 4, HBD 2, PSA 93.02, QED 0.73
Compound (SMILES): N#CCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: PSOBALBMMYVCLY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 305.77, ALogP 3.54, HBA 3, HBD 2, PSA 74.15, QED 0.88
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MIBIFNGSEXRTSC-KRCBVYEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 882.29, ALogP 3.55, HBA 6, HBD 9, PSA 237.18, QED 0.01
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1cc(F)ccc1F
InChIKey: UJJVBGYGDMZKMQ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 = 77560 nM (pChEMBL 4.110000133514404)
Descriptors: MW 286.35, ALogP 1.76, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCCCCCCCCCCCCCN(C)CCCP(=O)(O)O
InChIKey: GHGMOTNOPRPKKC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 349.5, ALogP 5.19, HBA 2, HBD 2, PSA 60.77, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCC1CCCN1CCCP(=O)(O)O
InChIKey: KZVBKYTVBGVQAA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 389.56, ALogP 6.11, HBA 2, HBD 2, PSA 60.77, QED 0.23
Compound (SMILES): CCCCCS(=O)(=O)CCCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21
InChIKey: LYJSJVYJLZOMCD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 513.74, ALogP 7.75, HBA 5, HBD 2, PSA 79.53, QED 0.19
Compound (SMILES): Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
InChIKey: OEBPANQZQGQPHF-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VL8
Assay: Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells up to 500 uM after 1.5 mins by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 405.46, ALogP 0.33, HBA 9, HBD 2, PSA 122.64, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCN1CCC(C(O)P(=O)(O)O)C1
InChIKey: ZEIHEVGZGIEZLO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 377.51, ALogP 4.51, HBA 3, HBD 3, PSA 81, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCN1CCC(O)(P(=O)(O)O)C1
InChIKey: VYEUIGPXJOJLRN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 363.48, ALogP 4.26, HBA 3, HBD 3, PSA 81, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCC1CCCCN1CCCP(=O)(O)O
InChIKey: UBEBIMAOSJLCDX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.56, ALogP 6.11, HBA 2, HBD 2, PSA 60.77, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCN1CCCC1CCP(=O)(O)O
InChIKey: QJQFJIOSLMKJMG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 375.53, ALogP 5.72, HBA 2, HBD 2, PSA 60.77, QED 0.27
Compound (SMILES): CONC(=O)[C@H]1CCCN(C)[C@@H]1C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: ZJOWVJCIVPTYBC-UPVQGACJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 462.55, ALogP 3.45, HBA 6, HBD 2, PSA 92.79, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCNCC1)Cc1ccccc1F
InChIKey: ZYVMQOXKKAGGNG-GFCCVEGCSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.33, ALogP 0.52, HBA 3, HBD 2, PSA 58.36, QED 0.83
Compound (SMILES): CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
InChIKey: UISARWKNNNHPGI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCCCCCCCCc1ccc(C2CCC(CCP(=O)(O)O)N2)cc1
InChIKey: IILANYBHYYNGJK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 381.5, ALogP 5.34, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCN1CCC(O)(P(C)(=O)O)CC1
InChIKey: FXUWQRWIQRYKKB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 375.53, ALogP 5.37, HBA 3, HBD 2, PSA 60.77, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCC1CCCC(CCP(C)(=O)O)N1
InChIKey: CDEPDWBJGIUHRS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 373.56, ALogP 6.49, HBA 2, HBD 2, PSA 49.33, QED 0.25