lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: OODYHGDZYKNGBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 105.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 341.5, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(NC1(C(=O)N[C@@H](Cc2ccc3ccccc3c2)c2nnnn2Cc2ccccc2)CCCCC1)c1c[nH]c2ccccc12
InChIKey: PWOIYCNBZZDBKW-YTTGMZPUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [3H]SP as ligand.
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 597.72, ALogP 5.89, HBA 6, HBD 3, PSA 117.59, QED 0.19
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1(NC(=O)c2c[nH]c3ccccc23)CCCCC1
InChIKey: LZXBYKPOUJYPFP-MGBGTMOVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [3H]SP as ligand.
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 586.74, ALogP 6.14, HBA 3, HBD 3, PSA 94.3, QED 0.18
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)O
InChIKey: ZTLBSEDYIQXQLN-CQJMVLFOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 636.71, ALogP 1.54, HBA 6, HBD 7, PSA 224.02, QED 0.11
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCC(=O)O
InChIKey: GILXKLDTLWLQFE-ORYMTKCHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 734.85, ALogP 2.42, HBA 7, HBD 7, PSA 241.09, QED 0.07
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O
InChIKey: WMQZPAITDIHGTD-LJWNLINESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 692.77, ALogP 1.25, HBA 7, HBD 7, PSA 241.09, QED 0.09
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS(=O)(=O)O
InChIKey: UIIZPMMYOFTHRY-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 714.8, ALogP 0.27, HBA 8, HBD 7, PSA 258.16, QED 0.08
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(N)=O
InChIKey: LVKFAVXFXLSRNY-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 677.76, ALogP 0.26, HBA 7, HBD 7, PSA 246.88, QED 0.09
Compound (SMILES): Oc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DBDQLLPCPIODHI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.79, ALogP 4.2, HBA 6, HBD 4, PSA 98.75, QED 0.41
Compound (SMILES): O=C(c1ccc(Nc2ccc(F)cc2F)cc1)c1ccccc1Cl
InChIKey: YBIALBXEHDTAME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine His-Mitogen-activated protein kinase p38 alpha phosphorylation.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 343.76, ALogP 5.59, HBA 2, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): COc1cc2[nH]c(C)nc2cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1
InChIKey: VMXIUTUFHIFDKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine His-Mitogen-activated protein kinase p38 alpha phosphorylation.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.39, ALogP 5.13, HBA 4, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Br)c4)c23)c1
InChIKey: JUKRBPQFJFOIDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.68, ALogP 5.26, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): CN1CCC(O)(c2ccc(Cl)c(Cl)c2)C([C@@H](O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: RRWQOIKRLCJAFP-SZSCYUJKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Affinity to cocaine site of dopamine transporter in caudate nuclei which was homogenized and incubated with [3H]mazindol. 
Measurement: Ki = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 435.18, ALogP 5.17, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): Cc1ccc(C2OC(=O)OC3(c4ccc(C)cc4)CCN(C)CC23)cc1
InChIKey: BGZGKVAVORWNIY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Affinity to cocaine site of dopamine transporter in caudate nuclei which was homogenized and incubated with [3H]mazindol. 
Measurement: Ki = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 351.45, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CNC(=O)N3c2c(Cl)cccc2Cl)cc1
InChIKey: CIMIWWVPTZRFJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 462.36, ALogP 5.46, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): O=c1ccc(-n2ccnc2)nn1CCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: UAKCDLRPPIWZSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 426.95, ALogP 3.07, HBA 7, HBD 0, PSA 59.19, QED 0.52
Compound (SMILES): O=C(NO)C(F)(F)F
InChIKey: XKWCLONNSFRCHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against carbonic anhydrase II
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 129.04, ALogP 0.05, HBA 2, HBD 2, PSA 49.33, QED 0.36
Compound (SMILES): O=C(O)/C=C/CCCO/N=C(\c1ccccc1)C(Cc1ccccc1)n1ccnc1
InChIKey: FTRGOBUJBAUJPF-PEMDDDGQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.48, ALogP 4.51, HBA 5, HBD 1, PSA 76.71, QED 0.22
Compound (SMILES): CCCCCC/C(=N\OCCCCC(=O)O)C(Cc1ccccc1)n1ccnc1
InChIKey: HLTDQWLFUFJCDJ-NJNXFGOHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.54, ALogP 5.26, HBA 5, HBD 1, PSA 76.71, QED 0.25
Compound (SMILES): O=C(Nc1cccc(C2N=NN=N2)c1)NC1C(=O)N(c2ccccc2)c2ccccc2N(C2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)C1=O
InChIKey: OVANESOCUBTGJR-RXHDUTHGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 588.67, ALogP 6.54, HBA 7, HBD 2, PSA 131.19, QED 0.33
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(c3ccccc3)c3ccccc3N(C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)C2=O)c1
InChIKey: NTHZMEPSQNFHFZ-OADSPTNKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 563.7, ALogP 5.78, HBA 4, HBD 2, PSA 84.99, QED 0.39
Compound (SMILES): O=C(O)CCCO/N=C(\Cn1ccnc1)c1ccccc1
InChIKey: QXISZZXMROXOQA-SAPNQHFASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 287.32, ALogP 2.17, HBA 5, HBD 1, PSA 76.71, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory concentration against [3H]dopamine uptake
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1
InChIKey: PPQZABOURJVKNI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Affinity to cocaine site of dopamine transporter in caudate nuclei which was homogenized and incubated with [3H]mazindol.
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 331.36, ALogP 2.99, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: VDIWFPRSPJKJSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 341.5, ALogP 4.68, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCF
InChIKey: GNIZQTFYBNNAMS-RIMQKTDKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 419.67, ALogP 7.88, HBA 1, HBD 1, PSA 29.1, QED 0.18
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1c[nH]c2ccccc12
InChIKey: HCKXMTSBKOYSJY-IGBKUBFESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [3H]SP as ligand.
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 522.65, ALogP 4.5, HBA 3, HBD 4, PSA 103.09, QED 0.26
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: OQVSETKVPVIQRS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 327.47, ALogP 4.29, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCCC(C)(C)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: SHINZUYKJSHICY-RYSLWBTDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in absence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 389.62, ALogP 6.27, HBA 2, HBD 2, PSA 49.33, QED 0.23
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1c[nH]c2ccccc12
InChIKey: LOQZSBGQNIRLDR-RDKKHIPBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [3H]SP as ligand.
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 586.74, ALogP 6, HBA 3, HBD 3, PSA 94.3, QED 0.2
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(C)=O
InChIKey: CQDYVYZPUBHPKZ-DZUOILHNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 676.77, ALogP 1.36, HBA 7, HBD 6, PSA 220.86, QED 0.1
Compound (SMILES): CS(=O)(=O)Nc1ccc(N2CCN(C(=O)CCCCCOc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIKey: AQUSECISJGGKTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 527.69, ALogP 3.33, HBA 6, HBD 3, PSA 120.76, QED 0.31
Compound (SMILES): CN1CCC(O)(c2ccc(Cl)cc2Cl)C(C(=O)c2ccc(Cl)cc2Cl)C1
InChIKey: FEIRROBBFMUCJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Affinity to cocaine site of dopamine transporter in caudate nuclei which was homogenized and incubated with [3H]mazindol. 
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 433.16, ALogP 5.32, HBA 3, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): Cc1nc2cc(C(=O)c3ccc(Nc4ccc(F)cc4F)cc3)c(Cl)cc2[nH]1
InChIKey: QHIOBMULTCUDCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine His-Mitogen-activated protein kinase p38 alpha phosphorylation.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 397.81, ALogP 5.78, HBA 3, HBD 2, PSA 57.78, QED 0.43
Compound (SMILES): CCCCc1nn(-c2ccc(OC)cc2[N+](=O)[O-])c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CRYZRTDPKPLFFI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 553.58, ALogP 5.27, HBA 9, HBD 2, PSA 161.95, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1
InChIKey: ZSSARMSAPANZJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 499.66, ALogP 4.97, HBA 7, HBD 0, PSA 55.53, QED 0.27
Compound (SMILES): O=C1NCc2cc(NS(=O)(=O)c3ccc(F)c(Cl)c3)ccc2N1c1c(Cl)cccc1Cl
InChIKey: XENJHMONBVKUFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 500.77, ALogP 5.95, HBA 3, HBD 2, PSA 78.51, QED 0.46
Compound (SMILES): CN(c1ccc2c(c1)CNC(=O)N2c1c(Cl)cccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: WGWATSXJPNTSCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 531.25, ALogP 6.49, HBA 3, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(c3ccccc3)c3ccccc3N(C3CC4CCC3C4)C2=O)c1
InChIKey: PQNBHJRSQLFOBZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 523.64, ALogP 5.14, HBA 4, HBD 2, PSA 84.99, QED 0.45
Compound (SMILES): O=C(O)CCCCCO/N=C(\Cn1ccnc1)c1ccccc1
InChIKey: GXQPBOMRBMURRM-KNTRCKAVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.37, ALogP 2.95, HBA 5, HBD 1, PSA 76.71, QED 0.42
Compound (SMILES): NNC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: HRYYAHKXNSUDFH-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Compound was tested for inhibition of trypanothione reductase from Trypanosoma cruzi
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 171.11, ALogP -0.21, HBA 5, HBD 2, PSA 111.4, QED 0.28
Compound (SMILES): C[C@H](N)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: IGUYTIRBNXFBHY-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 665.77, ALogP 6.13, HBA 8, HBD 2, PSA 102.36, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)CCCN)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: JVBJPLUJGOISDF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 679.79, ALogP 6.52, HBA 8, HBD 2, PSA 102.36, QED 0.15
Compound (SMILES): C=C(c1ccc(Cl)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: LMGGNJSPSXYVRE-SCRDCRAPSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 309.75, ALogP 2.12, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): CCCCCC(C)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: JBTMRPVMELNRLS-WGTJKWGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in absence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 389.62, ALogP 6.27, HBA 2, HBD 2, PSA 49.33, QED 0.21
Compound (SMILES): CCCCCC(C)(C)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: ZYEZKKALDOOLCG-SHSGONJBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in absence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 403.65, ALogP 6.66, HBA 2, HBD 2, PSA 49.33, QED 0.2
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
InChIKey: YXFPYPSMRFWEDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 435.57, ALogP 3.15, HBA 5, HBD 3, PSA 100.61, QED 0.35
Compound (SMILES): COc1cc2[nH]c(C)nc2cc1C(=O)c1ccc(Nc2ccc(F)cc2F)nc1
InChIKey: BLCPCYACPKGWKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine His-Mitogen-activated protein kinase p38 alpha phosphorylation.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 394.38, ALogP 4.53, HBA 5, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIKey: GKMNJUKCOSBXMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 471.58, ALogP 1.77, HBA 6, HBD 3, PSA 120.76, QED 0.46
Compound (SMILES): Cc1ccc([C@H](O)C2CN(C)CCC2(O)c2ccc(C)cc2)cc1
InChIKey: LWMFMZKTEROARR-KBWCOIMZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Affinity to cocaine site of dopamine transporter in caudate nuclei which was homogenized and incubated with [3H]mazindol. 
Measurement: Ki = 10650 nM (pChEMBL 4.96999979019165)
Descriptors: MW 325.45, ALogP 3.18, HBA 3, HBD 2, PSA 43.7, QED 0.91
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RGJCMCCPAYOLOE-ZLRGZLRMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1260.43
Compound (SMILES): Nc1ccc(CCNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1
InChIKey: XTPOZVLRZZIEBW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.41, ALogP -0.33, HBA 10, HBD 5, PSA 151.57, QED 0.36
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
InChIKey: GYUKNAFUNQENJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 449.6, ALogP 3.54, HBA 5, HBD 3, PSA 100.61, QED 0.32
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
InChIKey: ZACFZWUHIVILBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 393.49, ALogP 1.98, HBA 5, HBD 3, PSA 100.61, QED 0.56
Compound (SMILES): Nc1ccccc1SSc1ccccc1N
InChIKey: YYYOQURZQWIILK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.38, ALogP 3.65, HBA 4, HBD 2, PSA 52.04, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIKey: KVIJKSNSHKOAJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1D receptor in CHO-K1 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 435.53, ALogP 2.36, HBA 5, HBD 3, PSA 103.69, QED 0.53
Compound (SMILES): Nc1cc(S(N)(=O)=O)ccc1SSc1ccc(S(N)(=O)=O)cc1N
InChIKey: CVACEDCBGCMVKB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.54, ALogP 0.95, HBA 8, HBD 4, PSA 172.36, QED 0.42
Compound (SMILES): Cc1ccnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12
InChIKey: DZKGTJJSYXOTDZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in U-937 cells from human histiocytic lymphoma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.43, ALogP 3.91, HBA 5, HBD 0, PSA 64.33, QED 0.54
Compound (SMILES): Clc1cccc(Nc2nc[nH]c3nnc(Nc4cccc(Cl)c4)c2-3)c1
InChIKey: URVRJEIGGRSCLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 371.23, ALogP 5.1, HBA 5, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): CCC[P+](CCC)(CCC)Cc1ccc(-c2ccc(C[P+](CCC)(CCC)CCC)cc2)cc1.[Cl-].[Cl-]
InChIKey: LELDQNQFYDDGQT-UHFFFAOYSA-L
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 500.73, ALogP 10.85, HBA 0, HBD 0, PSA 0, QED 0.19
Compound (SMILES): CN(C(=O)C(NS(=O)(=O)c1ccc2ccccc2c1)c1ccc(C(=N)NN)cc1)C1CCCC1
InChIKey: NIALXKZFAZNYPR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 479.61, ALogP 3.05, HBA 5, HBD 4, PSA 128.38, QED 0.18
Compound (SMILES): CCCCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: GABTVSUVFKJREE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 590.65, ALogP 6.35, HBA 8, HBD 0, PSA 90.38, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)C(F)(F)F)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: MPGYHGSWNRWLLD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 690.69, ALogP 7.34, HBA 7, HBD 1, PSA 76.34, QED 0.16
Compound (SMILES): CCNc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: SXLJHKWLMOZNAE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 622.74, ALogP 7.27, HBA 7, HBD 1, PSA 59.27, QED 0.17
Compound (SMILES): COc1cc(SSc2cc(OC)cc([N+](=O)[O-])c2N)c(N)c([N+](=O)[O-])c1
InChIKey: VEWXWUPLYTZBFR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.42, ALogP 3.48, HBA 10, HBD 2, PSA 156.78, QED 0.31
Compound (SMILES): CN1CCC(O)(c2ccc(Cl)cc2Cl)C([C@@H](O)c2ccc(Cl)cc2Cl)C1
InChIKey: OVHJBARWJMLZJX-OBONGRFPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Affinity to cocaine site of dopamine transporter in caudate nuclei which was homogenized and incubated with [3H]mazindol. 
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 435.18, ALogP 5.17, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): CCCSc1nc(SC(CC)C(N)=O)nc2c1cnn2-c1ccccc1
InChIKey: BFNPUELVFKCJIH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of A1 agonist (R)-[3H]N 6-(phenylisopropyl) adenosine binding to membranes from rat whole brain
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 387.53, ALogP 3.67, HBA 7, HBD 1, PSA 86.69, QED 0.36
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCCCCC[C@H](CO)NC1=O
InChIKey: ZQAADNMFLOCZLW-KZNAEPCWSA-N
Target: Rhizopuspepsin (SINGLE PROTEIN), Rhizopus microsporus var. chinensis
UniProt: P06026
Assay: Inhibition of Rhizopus chinensis pepsin using fluorescence assay
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 427.59, ALogP 2.63, HBA 5, HBD 4, PSA 116.76, QED 0.55
Compound (SMILES): Cc1ccn2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2n1
InChIKey: CRVCUFCXEZQYLM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in U-937 cells from human histiocytic lymphoma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.43, ALogP 3.91, HBA 5, HBD 0, PSA 64.33, QED 0.54
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1ccc(C(F)(F)F)cc1)n1ccnc1
InChIKey: IUHMDZPSXPCUFY-BYNJWEBRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 465.52, ALogP 5.89, HBA 5, HBD 1, PSA 76.71, QED 0.25
Compound (SMILES): CC(C)(CCCO/N=C(\c1ccccc1)C(Cc1ccccc1)n1ccnc1)C(=O)O
InChIKey: LOHLXZSGVCJFIH-SLEBQGDGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 419.53, ALogP 4.98, HBA 5, HBD 1, PSA 76.71, QED 0.27
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: AAYTUXCYPCIBAM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 358.87, ALogP 4.21, HBA 3, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): O=C(Nc1ccc(I)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: OQKQGBVFOXQEHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.69, ALogP 3.69, HBA 3, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): Cc1cc(-c2c(OCC[C@@H]3CCN3)c3cc(C(=O)Nc4ccncn4)c(Cl)cc3[nH]c2=O)cc(C)c1C
InChIKey: XESORVDKNANWAB-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 518.02, ALogP 4.95, HBA 6, HBD 3, PSA 109, QED 0.32
Compound (SMILES): CN(Cc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: HGJJCSUJDANQOP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 625.66, ALogP 6.14, HBA 9, HBD 0, PSA 103.27, QED 0.14
Compound (SMILES): CN(CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: XPNXWVWCCJFVPE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 639.68, ALogP 6.19, HBA 9, HBD 0, PSA 103.27, QED 0.13
Compound (SMILES): CN(CCc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: OQYQGAZMILYSTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 638.7, ALogP 6.79, HBA 8, HBD 0, PSA 90.38, QED 0.12
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1c[nH]c2ccccc12
InChIKey: LNXGWXIKJNGNOY-POLDFPFKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [3H]SP as ligand.
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 536.68, ALogP 4.84, HBA 3, HBD 3, PSA 94.3, QED 0.29
Compound (SMILES): C=C(c1ccccc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: RXXFWIJAVLCIFQ-SCRDCRAPSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 275.3, ALogP 1.46, HBA 3, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): C=C(c1cccc(OC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: QTCYRKXXKIAMSR-GUTXKFCHSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 305.33, ALogP 1.47, HBA 4, HBD 3, PSA 95.86, QED 0.74
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: LKTAUFSNUPYSFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 316.7 nM (pChEMBL 6.5)
Descriptors: MW 377.53, ALogP 5.12, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: MYOPWBZSPUGXNA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 610.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 355.52, ALogP 5.07, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](NC(=O)OC(C)(C)C)CCC/C=C\CCC[C@H](CO)NC1=O
InChIKey: YHDJLKNLPJORET-YQHFMZHWSA-N
Target: Rhizopuspepsin (SINGLE PROTEIN), Rhizopus microsporus var. chinensis
UniProt: P06026
Assay: Inhibition of Rhizopus chinensis pepsin using fluorescence assay
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 425.57, ALogP 2.41, HBA 5, HBD 4, PSA 116.76, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(CC(/C(=N/OCCCCC(=O)O)C2CCCCC2)n2ccnc2)cc1
InChIKey: CHLBTTBXUBBCDD-SHHOIMCASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.61, ALogP 4.28, HBA 7, HBD 1, PSA 110.85, QED 0.28
Compound (SMILES): Cc1ccc(CC(/C(=N/OCCCCC(=O)O)C2CCCCC2)n2ccnc2)cc1
InChIKey: BYSGUPLQHXMDFG-SHHOIMCASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.55, ALogP 5.18, HBA 5, HBD 1, PSA 76.71, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(NC(=S)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: PVKDJZVASPVNJD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 422.52, ALogP 4.92, HBA 3, HBD 1, PSA 31.4, QED 0.69
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1cnccn1)n1ccnc1
InChIKey: FMQAUODORDZJAN-NJNXFGOHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.5, ALogP 3.66, HBA 7, HBD 1, PSA 102.49, QED 0.35
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1ccco1)n1ccnc1
InChIKey: IHYXHXFUNJEBJQ-XTQSDGFTSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.48, ALogP 4.47, HBA 6, HBD 1, PSA 89.85, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: ROMOAFBMAHWVIA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 395.69, ALogP 3.85, HBA 3, HBD 1, PSA 48.47, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: BAVSXOBQVFUSEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 2669 nM (pChEMBL 5.570000171661377)
Descriptors: MW 351.24, ALogP 3.74, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: NPWGOHCQCPMUOW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 400.79, ALogP 3.99, HBA 4, HBD 1, PSA 57.7, QED 0.85
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: JAVRDYABLFZBNM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 384.79, ALogP 4.11, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): N=C(N)c1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)cs1
InChIKey: IYSZPZTWYCFAOQ-NZQKXSOJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 554.7, ALogP 1.63, HBA 6, HBD 5, PSA 171.47, QED 0.19
Compound (SMILES): N=C(N)c1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)co1
InChIKey: FLSZPPXXQHYDTA-NZQKXSOJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 538.63, ALogP 1.16, HBA 6, HBD 5, PSA 184.61, QED 0.19
Compound (SMILES): C=C(c1ccc(OCCc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: SDEPLZSMABUBNR-VWPQPMDRSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 126.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 395.46, ALogP 3.08, HBA 4, HBD 3, PSA 95.86, QED 0.6
Compound (SMILES): COc1ccccc1[C@H](C)C(=O)N1CC2[C@@H](C1)C(c1ccccc1)(c1ccccc1)CC[S+]2[O-]
InChIKey: CPXJDCBDUXOLGC-SJMRASGKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Compound was evaluated for its affinity to rat Tachykinin receptor 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.64, ALogP 4.76, HBA 3, HBD 0, PSA 52.6, QED 0.5
Compound (SMILES): C=C(c1ccc(C(C)(C)C)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: JTJNUMYICHRENL-UXLLHSPISA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 262.7 nM (pChEMBL 6.579999923706055)
Descriptors: MW 331.41, ALogP 2.76, HBA 3, HBD 3, PSA 86.63, QED 0.77
Compound (SMILES): C=C(c1ccc(CCCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: MKFHERAZRGECKG-JZXOWHBKSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 145.6 nM (pChEMBL 6.840000152587891)
Descriptors: MW 331.41, ALogP 2.81, HBA 3, HBD 3, PSA 86.63, QED 0.68
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: QZMPWNAACGQQPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 377.53, ALogP 4.98, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): C=C(c1ccc(CCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VZXQJPQLZKPZMT-UXLLHSPISA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 146.8 nM (pChEMBL 6.829999923706055)
Descriptors: MW 317.39, ALogP 2.42, HBA 3, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): CCCCCc1noc(C2=C(c3ccccc3)CCN(CC)C2)n1.O=C(O)C(=O)O
InChIKey: UZZVATFZIVRAFI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 1087.7 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.46, ALogP 4.44, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIKey: HXJNVJWDEJXSDU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 369.43, ALogP 3.47, HBA 5, HBD 1, PSA 91.61, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: AKGNAODIGGNTEA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 442.44, ALogP 5.25, HBA 4, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): CCCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: JXFMNHZWZPYJBA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 343.51, ALogP 5.07, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): COc1ccc(CC(/C(=N/OCCCCC(=O)O)C2CCCCC2)n2ccnc2)cc1
InChIKey: OYELBKDRZUAMQY-SHHOIMCASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 427.55, ALogP 4.88, HBA 6, HBD 1, PSA 85.94, QED 0.3
Compound (SMILES): COc1ccc(C#CC(C)(C)N)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1
InChIKey: RCXVRYYLBZGIFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine His-Mitogen-activated protein kinase p38 alpha phosphorylation.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.46, ALogP 5.04, HBA 4, HBD 2, PSA 64.35, QED 0.45
Compound (SMILES): CC(C)(N)C#Cc1ccc(Cl)c(C(=O)c2ccc(Nc3ccc(F)cc3F)cc2)c1
InChIKey: PUEUSKZGFHEWJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine His-Mitogen-activated protein kinase p38 alpha phosphorylation.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 424.88, ALogP 5.68, HBA 3, HBD 2, PSA 55.12, QED 0.42
Compound (SMILES): CCC(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: JLORNYFSIRZGRX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 372.9, ALogP 4.6, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): CCc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: KWEIKCRLKBUIRZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 344.85, ALogP 3.65, HBA 3, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): CCCc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: PPYLVALIXCRQIP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 358.87, ALogP 4.04, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CCCCc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: HIMBHVCRVXEWJU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 372.9, ALogP 4.43, HBA 3, HBD 1, PSA 48.47, QED 0.84