lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JBYHBQIDTNHWJF-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 CD using OMNIMMP as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 265.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 381.45, ALogP 3.33, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: JCVQIVPQLBSAML-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 470.96, ALogP 4.25, HBA 4, HBD 1, PSA 74.13, QED 0.46
Compound (SMILES): Cc1nc(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)s1.O=C(O)C(F)(F)F
InChIKey: MJPRHOCGAAJSMO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Binding affinity towards Rabbit Coagulation factor X in a rabbit arterio-venous (A-V) shunt model
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 491.6, ALogP 3.97, HBA 6, HBD 4, PSA 152.02, QED 0.24
Compound (SMILES): COc1cccc(C2=C(Nc3ccc(Cl)c(C(=O)O)c3)C(=O)NC2=O)c1
InChIKey: CKNBSSMNQGLXEA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 372.76, ALogP 2.53, HBA 5, HBD 3, PSA 104.73, QED 0.7
Compound (SMILES): CCCOc1c(NC(=O)N(O)C(C)(C)C)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: HZDGIIPDZBKNTD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 532.63, ALogP 6.12, HBA 8, HBD 2, PSA 107.95, QED 0.28
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccccc1Cl)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YHEFFMMBNKEYRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 487.41, ALogP 4.76, HBA 4, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): CN(C)/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MCYVKBDOPICHID-ZZIIXHQDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 501.44, ALogP 5.1, HBA 3, HBD 0, PSA 65.34, QED 0.37
Compound (SMILES): C1=C(c2ccccc2)CCC(CCN2CCN(c3ccccn3)CC2)C1
InChIKey: MQHGACGPMGUHSJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro antagonist binding affinity was determined by displacing the [3H]-SCH- in rat striatal Dopamine receptor D1
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 347.51, ALogP 4.48, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Fc1ccc(-c2cc[nH]c2-c2ccncc2)cc1
InChIKey: RRGXAHXPWSPEEU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 238.26, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): O=C1Nc2ccc(Cl)c3c2C1(CCCCN1CC=C(c2ccc(Cl)cc2)CC1)CCC3
InChIKey: SBTRHJHOLCAPFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-HT1B receptor by the displacement of [3H]-5-CT] in human recombinant receptors in mammalian cell
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 455.43, ALogP 6.48, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): CN(C)/C(=N\S(=O)(=O)c1ccc(F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: HCJDEWFWSLGINJ-ZZIIXHQDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 484.98, ALogP 4.59, HBA 3, HBD 0, PSA 65.34, QED 0.4
Compound (SMILES): CN1CCC=C2c3nc(N)sc3CCC21
InChIKey: XFJSSDHKIXXJLM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro antagonist binding affinity was determined by displacing the [3H]-SCH- in rat striatal Dopamine receptor D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.33, ALogP 1.76, HBA 4, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NMOHILMYXVQGHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 520.96, ALogP 5.13, HBA 4, HBD 1, PSA 74.13, QED 0.38
Compound (SMILES): C/N=C(\NS(=O)(=O)c1cccc(Cl)c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: JXUCAZVXNNKWLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 487.41, ALogP 4.76, HBA 4, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): CCC1(C)CCc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc2N1C
InChIKey: JZZWLDBKEAHJDU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 338.37, ALogP 4.11, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CN1c2cc3c(cc2CCC1(C)C)c(C(F)(F)F)cc(=O)n3C
InChIKey: MRXBSJZWWYDSFJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 324.35, ALogP 3.72, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): CCCCN(O)C(=O)Nc1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCC
InChIKey: TWOSZZZGHRJMJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 532.63, ALogP 6.13, HBA 8, HBD 2, PSA 107.95, QED 0.23
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards Serotonin 5-hydroxytryptamine 1A receptor by displacement of [3H]-(+)-8-OH-DPAT.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CN[C@@H]1Cc2cccc3ncn(c23)C1
InChIKey: BGMDLAIZBKXVQQ-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards Serotonin 5-hydroxytryptamine 1A receptor by displacement of [3H]-(+)-8-OH-DPAT.
Measurement: Ki > 3257 nM (pChEMBL 5.486999988555908)
Descriptors: MW 187.25, ALogP 1.18, HBA 3, HBD 1, PSA 29.85, QED 0.73
Compound (SMILES): C1=C(c2ccccc2)CC[C@@H](CCN2CCN(c3ccccn3)CC2)C1
InChIKey: MQHGACGPMGUHSJ-FQEVSTJZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro antagonist binding affinity was determined by displacing the [3H]-SCH- in rat striatal Dopamine receptor D1
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 347.51, ALogP 4.48, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: XTWUNLMHXDDOMD-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards Serotonin 5-hydroxytryptamine 1A receptor by displacement of [3H]-(+)-8-OH-DPAT.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 231.3, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): CN(C)[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: GYEMKOUGMLMNRE-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards Serotonin 5-hydroxytryptamine 1A receptor by displacement of [3H]-(+)-8-OH-DPAT.
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 217.27, ALogP 1.23, HBA 4, HBD 1, PSA 41.29, QED 0.78
Compound (SMILES): CN(C)[C@@H]1Cc2cccc3ncn(c23)C1
InChIKey: SHTKKIRPSYJFRO-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards Serotonin 5-hydroxytryptamine 1A receptor by displacement of [3H]-(+)-8-OH-DPAT.
Measurement: Ki > 3521 nM (pChEMBL 5.453000068664551)
Descriptors: MW 201.27, ALogP 1.52, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QSUCCHXYMZTHEG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 332.35, ALogP 5.69, HBA 1, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): CC1=CC(C)(C)N(C)c2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: FKQVAZSXAKKXRL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.33, ALogP 4.59, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: VRSNKCQWIMHWFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity of compound was tested for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 9.03 nM (pChEMBL 8.039999961853027)
Descriptors: MW 407.51, ALogP 4.4, HBA 6, HBD 0, PSA 58.81, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: VDNHZANZWRQIMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.39, ALogP 5.56, HBA 2, HBD 1, PSA 37.91, QED 0.53
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(Cl)cc3Cl)[nH]c2-c2ccncc2)cc1
InChIKey: SWIPDZUQVCOFTP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 383.25, ALogP 6.86, HBA 1, HBD 1, PSA 28.68, QED 0.41
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(CCC3CCCCC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: YIZSZHVXFHAUCR-UHFFFAOYSA-N
Target: Ras-related protein Rap-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62834
Assay: Inhibition of Rap1a
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 509.65, ALogP 5.27, HBA 6, HBD 0, PSA 74.39, QED 0.48
Compound (SMILES): CCC1(C)CCc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc2N1
InChIKey: ALODTGZPEZGVDL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 324.35, ALogP 4.08, HBA 3, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: BQFZJSMJQJWSFL-DOJUMQAQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 459.53, ALogP -0.35, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: ISNHZTGWQYYHNX-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 4.18, HBA 4, HBD 3, PSA 99.26, QED 0.4
Compound (SMILES): CC(=O)N[C@H](C(=O)O)C(C)(C)SN=O
InChIKey: ZIIQCSMRQKCOCT-RXMQYKEDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 220.25, ALogP 0.77, HBA 5, HBD 2, PSA 95.83, QED 0.53
Compound (SMILES): CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: ADJQHSQKTGJTKA-OAQYLSRUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 547.63, ALogP 1, HBA 8, HBD 5, PSA 189.77, QED 0.13
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(=N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c(C)c1
InChIKey: RBDSMVUZBCAAEN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 481.02, ALogP 4.98, HBA 4, HBD 2, PSA 85.62, QED 0.41
Compound (SMILES): N=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IROXUEHWMXXEAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.39, ALogP 4.71, HBA 4, HBD 2, PSA 85.62, QED 0.43
Compound (SMILES): O=C(OCc1ccccc1)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: NUQLHYTXBWXMJG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.85, ALogP 5.75, HBA 3, HBD 1, PSA 54.98, QED 0.44
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1
InChIKey: NLABJQQLMHAJIL-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.53, ALogP 2.78, HBA 7, HBD 3, PSA 142.86, QED 0.3
Compound (SMILES): CCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: MDNFXHVVRABLPD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.87, ALogP 6.46, HBA 2, HBD 1, PSA 37.91, QED 0.43
Compound (SMILES): COc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: SLQCVRWWFLMARF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.84, ALogP 6.07, HBA 2, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): CC(C)c1cc(S(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(C(=N)N)cc2)cc(C(C)C)c1C(C)C
InChIKey: JNTJHHROQJYCNZ-XMMPIXPASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 559.73, ALogP 2.41, HBA 6, HBD 6, PSA 174.47, QED 0.16
Compound (SMILES): Nc1nc2c(s1)CCN1CCCCC21
InChIKey: XBPQBUKYWUVAEY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Affinity to alpha-2 adrenergic receptor by the displacement of [3H]clonidine from calf cerebral cortex membranes
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 209.32, ALogP 1.81, HBA 4, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): c1cnc2c(c1)CCN1CCCCC21
InChIKey: JWBLYAGFFUSJCB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Affinity to alpha-2 adrenergic receptor by the displacement of [3H]clonidine from calf cerebral cortex membranes
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 188.27, ALogP 2.16, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: YLMQYIQDNAUTDZ-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 450.52, ALogP 3.82, HBA 4, HBD 3, PSA 108.49, QED 0.38
Compound (SMILES): CCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: PYEFPJATKLHKMH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.9, ALogP 6.85, HBA 2, HBD 1, PSA 37.91, QED 0.39
Compound (SMILES): C#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HZGOKNSMFFIPIF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- nisoxatine binding to Norepinephrine transporter
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 409.57, ALogP 6.08, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): c1ccc2c3c([nH]c2c1)C1CCCCN1CC3
InChIKey: OURDZMSSMGUMKR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Affinity to alpha-2 adrenergic receptor by the displacement of [3H]clonidine from calf cerebral cortex membranes
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 226.32, ALogP 3.25, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): c1[nH]nc2c1CCN1CCCCC21
InChIKey: FIWQPBGSTABWLI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Affinity to alpha-2 adrenergic receptor by the displacement of [3H]clonidine from calf cerebral cortex membranes
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 177.25, ALogP 1.49, HBA 2, HBD 1, PSA 31.92, QED 0.65
Compound (SMILES): Clc1ccc(-c2cc(-c3ccccc3Br)c(-c3ccncc3)[nH]2)cc1
InChIKey: OLORAIPIPRFIOH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 409.71, ALogP 6.83, HBA 1, HBD 1, PSA 28.68, QED 0.39
Compound (SMILES): Clc1ccc(-c2cc(-c3ccc(Br)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: FVWMKILDWMMUDG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 409.71, ALogP 6.83, HBA 1, HBD 1, PSA 28.68, QED 0.39
Compound (SMILES): Clc1ccc(-c2cc(-c3cccc(Br)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: DKZILDKFHNFIHZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 409.71, ALogP 6.83, HBA 1, HBD 1, PSA 28.68, QED 0.39
Compound (SMILES): Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O
InChIKey: ABXZOXDTHTTZJW-GFCCVEGCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.31, ALogP 1.94, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-PHDIDXHHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): COc1cccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: HZWWLKPTHNPSQB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- nisoxatine binding to Norepinephrine transporter
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 415.58, ALogP 6.1, HBA 3, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)cc1
InChIKey: XKAYSSZHBAXOBU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.84, ALogP 6.07, HBA 2, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(OC)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LZZKNLOYWWIEDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.99, ALogP 4.12, HBA 4, HBD 1, PSA 83.36, QED 0.44
Compound (SMILES): C/N=C(\NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AGVNWIQMYMIUTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 520.96, ALogP 5.13, HBA 4, HBD 1, PSA 74.13, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CO)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: JXACIHBLOJXPAF-ZDUSSCGKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin.
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 393.44, ALogP -0.41, HBA 6, HBD 6, PSA 166.63, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: XNXCMXBYEINFES-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 396.47, ALogP 1.72, HBA 4, HBD 4, PSA 125.14, QED 0.36
Compound (SMILES): CSc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)cc1
InChIKey: CTGTUEAFFDISNJ-QGZVFWFLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP 2.44, HBA 8, HBD 2, PSA 127.07, QED 0.5
Compound (SMILES): Nc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: PLROHMUOLNMPBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 329.38, ALogP 5.13, HBA 2, HBD 2, PSA 54.7, QED 0.51
Compound (SMILES): CCCOc1c(NC(=O)N(O)CC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: YLGWSTZEZPRBPW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 504.58, ALogP 5.35, HBA 8, HBD 2, PSA 107.95, QED 0.31
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CC2CCCCC2)cc1
InChIKey: MXIQAZDBFHHAPP-QGZVFWFLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.57, ALogP -0.44, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: SRVSGIFIEMIEKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 342.42, ALogP 6.11, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: LNMRMFNBFNYCEK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 328.39, ALogP 5.86, HBA 1, HBD 1, PSA 28.68, QED 0.5
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity against CB1 receptor expressed in human CHO cells assessed as effect on forskolin-stimulated cAMP level
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 487.41, ALogP 4.76, HBA 3, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: KWBCWPRNLHBRPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 452.97, ALogP 4.37, HBA 4, HBD 2, PSA 85.62, QED 0.46
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MIDRZAUOYQDRRT-QGZVFWFLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.52, ALogP -0.82, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: PRCHWRKNKDBEHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 468.97, ALogP 4.07, HBA 5, HBD 2, PSA 94.85, QED 0.44
Compound (SMILES): c1cc2c(s1)C1CCCCN1CC2
InChIKey: JDQPKNAZHYFPQE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Affinity to alpha-2 adrenergic receptor by the displacement of [3H]clonidine from calf cerebral cortex membranes
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 193.31, ALogP 2.83, HBA 2, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): c1ccc2c3c(oc2c1)C1CCCCN1CC3
InChIKey: WVLAAGBGTBJXIQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Affinity to alpha-2 adrenergic receptor by the displacement of [3H]clonidine from calf cerebral cortex membranes
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 227.31, ALogP 3.52, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: YUKKHGMVJBZQLB-HXUWFJFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 483.55, ALogP 0.2, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: BCXSNIMTARZGHJ-WOJBJXKFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 487.58, ALogP 0.06, HBA 6, HBD 5, PSA 165.68, QED 0.23
Compound (SMILES): CCCOc1cc(Br)ccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: XDRUMTNYWFDQKD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 467.79, ALogP 7.62, HBA 2, HBD 1, PSA 37.91, QED 0.32
Compound (SMILES): c1ccc2c3c(sc2c1)C1CCCCN1CC3
InChIKey: IIJWWDRFLXTECC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Affinity to alpha-2 adrenergic receptor by the displacement of [3H]clonidine from calf cerebral cortex membranes
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 243.38, ALogP 3.98, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QJNHUFOFEMCMGR-KBXCAEBGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 461.54, ALogP -0.43, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: JDHBSANRAFEDMI-QGZVFWFLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 2, PSA 83.47, QED 0.72
Compound (SMILES): Clc1ccc(-c2cc(-c3ccc(Cl)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XUJSRSRKGLTVPA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 365.26, ALogP 6.72, HBA 1, HBD 1, PSA 28.68, QED 0.43
Compound (SMILES): Clc1ccc(-c2cc(-c3ccccc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: VNQSYWZBMNSLRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 330.82, ALogP 6.06, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): c1cnc2[nH]c3c(c2c1)CCN1CCCCC31
InChIKey: QCUFMOWEXODOQM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Affinity to alpha-2 adrenergic receptor by the displacement of [3H]clonidine from calf cerebral cortex membranes
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 227.31, ALogP 2.65, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CCc2ccccc2)cc1
InChIKey: UIEFTXMHYNHGEZ-GOSISDBHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 461.54, ALogP -0.77, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BZRUPWYKAWYNCC-PGRDOPGGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 561.66, ALogP 1.39, HBA 8, HBD 5, PSA 189.77, QED 0.13
Compound (SMILES): CC(C)Oc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: MXSHQUWVYUZAOW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.9, ALogP 6.85, HBA 2, HBD 1, PSA 37.91, QED 0.41
Compound (SMILES): CCCCCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: ODJAAXUMRRFNRJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 430.98, ALogP 8.02, HBA 2, HBD 1, PSA 37.91, QED 0.27
Compound (SMILES): C=CCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: MOFSVJOQRDKEAF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 386.88, ALogP 6.63, HBA 2, HBD 1, PSA 37.91, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1.[K+].[K+].[K+]
InChIKey: NRYOYCZQMXBGJX-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 384.39, ALogP 3.38, HBA 3, HBD 3, PSA 111.9, QED 0.5
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: DRADVLDMPYYQDB-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 386.36, ALogP 3.19, HBA 4, HBD 3, PSA 121.13, QED 0.47
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: LVACOVVOTCZAIW-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration of compound was determined against hMC4R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 770.9, ALogP -0.69, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)c1
InChIKey: RFNVDMKXJPQRBI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 360.84, ALogP 6.07, HBA 2, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): CCCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: QXYAZQFFNGRBDF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.93, ALogP 7.24, HBA 2, HBD 1, PSA 37.91, QED 0.33
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: YMJROSIKZXDPLB-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration of compound was determined against hMC4R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 838.89, ALogP 0.33, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): N=C(NS(=O)(=O)c1ccc(F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PMFKSNJVULPDBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 456.93, ALogP 4.2, HBA 4, HBD 2, PSA 85.62, QED 0.46
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BFVNEYDCFJNLGN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48
Compound (SMILES): COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FHSUBJCOLTZQHR-GOSISDBHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 505.55, ALogP -0.03, HBA 8, HBD 5, PSA 189.77, QED 0.15
Compound (SMILES): CS/C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: SXSUPFNIHPBGBJ-WMMMYUQOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 538.02, ALogP 6.27, HBA 4, HBD 0, PSA 62.1, QED 0.29
Compound (SMILES): CC(C)=CCOc1ccc2ccc(=O)oc2c1
InChIKey: SMHJTSOVVRGDEO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.26, ALogP 3.14, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): C=CCc1cccc(CC=C)c1OC(C)C1=NCCN1
InChIKey: YAYASQTZIRSRFB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.38, ALogP 2.91, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): CCc1ccccc1OC(C)C1=NCCN1
InChIKey: RUFDXBQFEDFKDE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 218.3, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): O=C(O)c1cnc2cc(OCc3ccccc3)ccc2c1O
InChIKey: ABQKYBVDVAXVNO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.29, ALogP 3.22, HBA 4, HBD 2, PSA 79.65, QED 0.77
Compound (SMILES): Cc1cccc(C)c1OC(C)C1=NCCN1
InChIKey: JWAAXMLRAVOKBQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 218.3, ALogP 2.07, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): O=C(O)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: JQMUXXNJOLCBJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: YJEITIRWMUEULI-WNTFFZHHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 6.0
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 796.92, ALogP 3.55, HBA 9, HBD 6, PSA 213.37, QED 0.09
Compound (SMILES): Cc1oc2ccccc2c1Cc1cc(I)c(OCC(=O)O)c(I)c1
InChIKey: OLIKCJUMYWSDIV-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Concentration required to inhibit 50% of binding of [125I]-T3 to human Thyroid hormone receptor alpha-1 in CHO-K1 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 548.11, ALogP 5, HBA 3, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): CCc1cccc(CC)c1OC(C)C1=NCCN1
InChIKey: OXGCVSXSSWZTMU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 246.35, ALogP 2.58, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): Oc1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIKey: CHJGAHNSRIUOMJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.3, ALogP 2.58, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: UIYATCKYXWPCQG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 340.86, ALogP 3.62, HBA 4, HBD 0, PSA 23.78, QED 0.73
Compound (SMILES): COc1cc(Br)c2oc(C3CCNCC3)cc2c1
InChIKey: WZXHSWVDAYOFPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.19, ALogP 3.67, HBA 3, HBD 1, PSA 34.4, QED 0.92
Compound (SMILES): NC(=O)[C@H]1CS[C@@H]2CC[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: KMWWIPJCECUZFY-XSUJLISDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of Gpp(NH)p
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): O=Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: JQJZAUBSLUYDAA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 354.84, ALogP 3.12, HBA 5, HBD 0, PSA 40.85, QED 0.67
Compound (SMILES): Cc1nn2c(C#N)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: MFGYZKGJWDJWAA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 365.87, ALogP 3.49, HBA 5, HBD 0, PSA 47.57, QED 0.71
Compound (SMILES): N#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: STIRDGXSGQTCAJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 351.84, ALogP 3.18, HBA 5, HBD 0, PSA 47.57, QED 0.73
Compound (SMILES): O=Cc1ccccc1C=O
InChIKey: ZWLUXSQADUDCSB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 134.13, ALogP 1.31, HBA 2, HBD 0, PSA 34.14, QED 0.57