lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: FZPIMABHDJIBBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 455.53, ALogP 4.17, HBA 4, HBD 0, PSA 43.86, QED 0.43
Compound (SMILES): NC(=O)CCC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: MAGNCYWPLVQZAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.42, ALogP -0.25, HBA 5, HBD 5, PSA 164.94, QED 0.26
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1c[nH]cn1)C(=O)NO)C(C)(C)C
InChIKey: JUXPFZBFGMXKKR-KWCYVHTRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.56, ALogP -0.5, HBA 7, HBD 6, PSA 182.38, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CCC(=O)O)C(=O)O)cc1
InChIKey: VBCXWIUHIWCYPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.4, ALogP 0.35, HBA 5, HBD 5, PSA 159.15, QED 0.27
Compound (SMILES): NC(=O)CC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: ODCTUBPUHXFKPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 346.39, ALogP -0.64, HBA 5, HBD 5, PSA 164.94, QED 0.26
Compound (SMILES): Oc1ccccc1C1=CN2CCC1CC2
InChIKey: MYQTVOSXIIRICR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 201.27, ALogP 2.46, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(c2ccc(Cl)c(Cl)c2)=N1
InChIKey: FGQBGBIHWBTRKP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.21, ALogP 4.54, HBA 4, HBD 0, PSA 75.81, QED 0.58
Compound (SMILES): COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC
InChIKey: YVCXQRVVNQMZEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 455.11, ALogP 4.62, HBA 6, HBD 2, PSA 76.5, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/CCC(=O)NC(Cc2c[nH]cn2)C(=O)O)cc1
InChIKey: ZDBVGUINZAENHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 440.51, ALogP -0.04, HBA 6, HBD 6, PSA 179.63, QED 0.18
Compound (SMILES): CC(=O)Nc1cc2c(cc1Sc1ccc(F)cc1F)C(=O)CC2
InChIKey: UCPOVVIALHLMED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.36, ALogP 4.2, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(OC)c(OC)c1)C(=O)NO)C(C)(C)C
InChIKey: BHBFUQWAFABBLJ-AYOQOUSVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 483.63, ALogP 2.61, HBA 7, HBD 4, PSA 125.99, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\c2cccc(C(=O)O)c2)cc1
InChIKey: NSBCXQZXVLIOBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.41, ALogP 2.06, HBA 4, HBD 4, PSA 121.85, QED 0.38
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccc(/C(C)=C/COc4ccc(C[C@H](OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O
InChIKey: WBNNGLSTECFJOB-VJKJWSEFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha (hPPARalpha)
Measurement: EC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 678.82, ALogP 8.38, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)Nc3ccc(N4CCN(C(=O)COc5ccc6[nH]cc(CCN)c6c5)CC4)cc3)cc12
InChIKey: LYNZLARMPRESRP-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 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 609.73, ALogP 3.4, HBA 7, HBD 5, PSA 154.73, QED 0.15
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCC(C4CCN(C(=O)COc5ccc6[nH]cc(CCN)c6c5)CC4)CC3)cc12
InChIKey: SQMSKBYHTUAWDC-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 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 600.76, ALogP 3.59, HBA 6, HBD 4, PSA 142.7, QED 0.21
Compound (SMILES): COc1ccccc1C1=CN2CCC1CC2
InChIKey: UPDAFPDJKSGPME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 215.3, ALogP 2.76, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COC(=O)CC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: JGZVILFSPZKESZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the template primer.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 497.33, ALogP 4.58, HBA 8, HBD 0, PSA 97.36, QED 0.39
Compound (SMILES): C=C(C)CCOP(=O)(O)OP(=O)(O)O
InChIKey: NUHSROFQTUXZQQ-UHFFFAOYSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of IL2-stimulated cell proliferation by measuring increase in CD3+ cells preincubated for 3 days followed by 11 days incubation post compound washout and subsequent IL2 stimulation for every 3 days measured after 14 days by flow cytometry
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 246.09, ALogP 1.18, HBA 4, HBD 3, PSA 113.29, QED 0.48
Compound (SMILES): C1=C(c2ccccn2)C2CCN1CC2
InChIKey: IISZJVUWBJLLKN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 186.26, ALogP 2.15, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1cc(Cl)cc(Cl)c1)C(=O)NO)C(C)(C)C
InChIKey: WTCZFDOCEWZMII-IXDOHACOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 492.47, ALogP 3.9, HBA 5, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): COc1ccccc1C(=O)NCCN1CCN(c2ccccc2OC)CC1
InChIKey: LELUFGKRDMZHEF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151-2 displacement.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.46, ALogP 2.26, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): O=C1CCc2cc(NC(=O)C(F)(F)F)c(Sc3ccc(F)cc3F)cc21
InChIKey: MEIYLXCKKBSLBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.33, ALogP 4.75, HBA 3, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): O=C1CCc2cc(NS(=O)(=O)C(F)(F)F)c(Sc3ccc(F)cc3F)cc21
InChIKey: SBRPEJRFRRXYSL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.38, ALogP 4.51, HBA 4, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccccc1)C(=O)NO)C(C)(C)C
InChIKey: NSRKIPODZNWSLP-IXDOHACOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 423.58, ALogP 2.59, HBA 5, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O
InChIKey: LTZUJPUCWXJTSU-VPVJOJIASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha (hPPARalpha)
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 350.41, ALogP 3.71, HBA 3, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): CN(C)CCn1c(=O)[nH]c2ccccc2c1=O
InChIKey: IUZGSSZJIGEPSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.27, ALogP 0.25, HBA 4, HBD 1, PSA 58.1, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1
InChIKey: PZWNEECYKUPZOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.58, ALogP 4.06, HBA 5, HBD 0, PSA 53.09, QED 0.32
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: ACNOKHXCQQGNOV-VHUAAIQRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.43, ALogP 1.46, HBA 12, HBD 6, PSA 272.98, QED 0.06
Compound (SMILES): CC(C)=CCOP(=O)(O)OP(=O)(O)O
InChIKey: CBIDRCWHNCKSTO-UHFFFAOYSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of IL2-stimulated IFNgamma production measured after 48 hrs by ELISA
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 246.09, ALogP 1.18, HBA 4, HBD 3, PSA 113.29, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccn2)cc1
InChIKey: XGIMZLXUZVHTQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 336.44, ALogP 1.67, HBA 4, HBD 3, PSA 97.44, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\Cc2ccccn2)cc1
InChIKey: CNHWXBQSGQIXBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 322.42, ALogP 1.63, HBA 4, HBD 3, PSA 97.44, QED 0.45
Compound (SMILES): C1=C(c2nc3ccccc3s2)C2CCN1CC2
InChIKey: NBAPIQQREIVGBA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 242.35, ALogP 3.36, HBA 3, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): C1=C(c2nc3ccccc3o2)C2CCN1CC2
InChIKey: LCJWZLPNZLCYKB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 226.28, ALogP 2.89, HBA 3, HBD 0, PSA 29.27, QED 0.75
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(S(C)(=O)=O)cc1)C(=O)NO)C(C)(C)C
InChIKey: KIUSNICXVJKQPC-FGTMMUONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 501.67, ALogP 2, HBA 7, HBD 4, PSA 141.67, QED 0.22
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: VEGNRBAKYMVKPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 469.97, ALogP 4.66, HBA 4, HBD 0, PSA 43.86, QED 0.32
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N
InChIKey: XKGGGPVJDMHHJP-MSOLQXFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 416.53, ALogP -0.11, HBA 4, HBD 4, PSA 142.91, QED 0.24
Compound (SMILES): CSCCC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: RYZHAZRYCADWGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.49, ALogP 1.24, HBA 5, HBD 4, PSA 121.85, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(Br)cc1)C(=O)CC2
InChIKey: HPQSHFUISLATPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.33, ALogP 4.1, HBA 4, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1c(F)cccc1F)C(=O)CC2
InChIKey: YOULWLUHEYHUJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.41, ALogP 3.62, HBA 4, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3)cc1
InChIKey: ZNGZDOVQBYPJEY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.41, ALogP 2.8, HBA 3, HBD 4, PSA 116.27, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N=C=S)cc1
InChIKey: IMDUFDNFSJWYQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 214.27, ALogP 1.07, HBA 4, HBD 1, PSA 72.52, QED 0.59
Compound (SMILES): CS[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIKey: CUNTZNNJKRZTOG-YQPSCPDZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 440.55, ALogP 4.13, HBA 5, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(Sc2ccccn2)O1
InChIKey: GEZGJHOQDFAPKQ-BBECVQEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 485.62, ALogP 5, HBA 6, HBD 1, PSA 68.65, QED 0.64
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(C#N)cc1)C(=O)NO)C(C)(C)C
InChIKey: LDFJGSZPKVRXOC-FGTMMUONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 448.59, ALogP 2.46, HBA 6, HBD 4, PSA 131.32, QED 0.26
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc2c(c1)CCC(=O)N2C)C(=O)NO)C(C)(C)C
InChIKey: UINDEMWXTHSHSS-JRGCBEDISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 506.67, ALogP 2.5, HBA 6, HBD 4, PSA 127.84, QED 0.23
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCNCC1
InChIKey: ABERUOJGWHYBJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Antagonism of 5-HT2A receptor of rat tail artery
Measurement: Kd = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 207.25, ALogP 2.01, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CC(=O)N(CC(=O)O)C3)cc1
InChIKey: OOCPWZJSJAQEAD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 353.38, ALogP 1.52, HBA 4, HBD 3, PSA 116.71, QED 0.54
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](SC)C(=O)NO)C(C)(C)C
InChIKey: NRHLBEMLDGGLNI-GRYCIOLGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 361.51, ALogP 1.16, HBA 5, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCC(CC(=O)O)C3=O)cc1
InChIKey: NKRWILYYDJVOHQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 352.39, ALogP 2.77, HBA 4, HBD 3, PSA 113.47, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\c2ccc(C(=O)O)cc2)cc1
InChIKey: JOCZIEBABSKQNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 351.41, ALogP 2.06, HBA 4, HBD 4, PSA 121.85, QED 0.38
Compound (SMILES): NCCc1c[nH]c2ccc(OCc3ccccc3COc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: UKDMXDZZUXNXAC-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 454.57, ALogP 4.81, HBA 4, HBD 4, PSA 102.08, QED 0.24
Compound (SMILES): CCOc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccccc4)CC3)c2cc1OCC
InChIKey: IOMFDBIBWAGHBA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 451.6, ALogP 4.04, HBA 6, HBD 1, PSA 63.08, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(Cl)cc1Cl)C(=O)CC2
InChIKey: SZAIXFSNPPEGOG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.32, ALogP 4.65, HBA 4, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NC1CCC(CC2CCC(NC(=O)/C(C#N)=C/c3ccc(O)c(O)c3)CC2)CC1
InChIKey: VEPQEAOWDILSHB-KOJZRSEWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 584.67, ALogP 4.76, HBA 8, HBD 6, PSA 186.7, QED 0.15
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cc2c(O)nc(C)nc2cc1Br)C(=O)NO)C(C)(C)C
InChIKey: VMGWEPZCVOOZNU-LSTHTHJFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 582.5, ALogP 2.74, HBA 8, HBD 5, PSA 162.77, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N1CCOCC1)C(C)(C)C
InChIKey: FTWOUUKMIDBQOJ-QLFBSQMISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 400.52, ALogP 0.13, HBA 6, HBD 4, PSA 120, QED 0.34
Compound (SMILES): Cc1ccccc1Sc1cc2c(cc1NS(C)(=O)=O)CCC2=O
InChIKey: LZIOBQUCZYZXLW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.46, ALogP 3.65, HBA 4, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)NO)C(C)(C)C
InChIKey: UJIGCQOQCBITTE-IXDOHACOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 539.48, ALogP 2.08, HBA 6, HBD 5, PSA 153.7, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(C)(=O)=O)C(=O)NO)C(C)(C)C
InChIKey: BQRRWAFUKIMCCQ-GRYCIOLGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 408.52, ALogP -0.65, HBA 6, HBD 5, PSA 153.7, QED 0.25
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCN(CC(=O)O)C3)cc1
InChIKey: IUYFYZYWSXDLLJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.39, ALogP 1.67, HBA 4, HBD 4, PSA 119.51, QED 0.48
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\CCCC(=O)O)C[C@H]2C[C@H]1O
InChIKey: XZFRIPGNUQRGPI-WLPVIMDJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha (hPPARalpha)
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 350.5, ALogP 4.07, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HECJDRZLPLNMAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 505.54, ALogP 5.05, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CN1CCN(c2ccccc2)CC1
InChIKey: RDQVQURVQZZGLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.53, ALogP 4.01, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NO)C(C)(C)C
InChIKey: XWRQKKZZTBPBOK-IXDOHACOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 470.59, ALogP 0.78, HBA 6, HBD 5, PSA 153.7, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCCc1ccc2sc(C)nc2c1)C(=O)NO)C(C)(C)C
InChIKey: DYPGYXPORHVYHH-JRGCBEDISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 506.67, ALogP 2.98, HBA 7, HBD 4, PSA 129.65, QED 0.27
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)NCCCNC(=O)COc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: WKSNOTTUESOCSY-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 506.61, ALogP 1.73, HBA 6, HBD 6, PSA 160.28, QED 0.14
Compound (SMILES): CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1
InChIKey: HKWFOIOUBWUYKS-MWTISXFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 454.58, ALogP 4.87, HBA 5, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2C)C(=O)NO)C(C)(C)C
InChIKey: PHLXTQREAVEZFN-JRGCBEDISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 553.68, ALogP 0.69, HBA 7, HBD 5, PSA 174.01, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2c(O)ncnc12)C(=O)NO)C(C)(C)C
InChIKey: WOGYYBSXXNJSRS-FHLIZLRMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 538.63, ALogP 0.43, HBA 9, HBD 6, PSA 199.71, QED 0.18
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2nc(C)nc(O)c2c1)C(=O)NO)C(C)(C)C
InChIKey: HVHNWBGVXFRQSU-YZGWKJHDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 503.6, ALogP 1.97, HBA 8, HBD 5, PSA 162.77, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OC)C(=O)NO)C(C)(C)C
InChIKey: AJIRKSAIZYDGMB-GRYCIOLGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 345.44, ALogP 0.45, HBA 5, HBD 4, PSA 116.76, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NO)C(C)(C)C
InChIKey: PBSIODYTWGDTMB-MCXDLHDFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 496.63, ALogP 1.39, HBA 6, HBD 5, PSA 153.7, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(C)=O)C(=O)NO)C(C)(C)C
InChIKey: IIQIBWBQUSDCNG-FRRDWIJNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.47, ALogP -0.06, HBA 5, HBD 5, PSA 136.63, QED 0.3
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NO)C(C)(C)C
InChIKey: KRYUMKRXIOHIFV-QHAWAJNXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 484.6, ALogP 2.38, HBA 5, HBD 5, PSA 136.63, QED 0.27
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)NO)C(C)(C)C
InChIKey: WCAJZIQDOXGWAG-CEXWTWQISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 527.64, ALogP 0.74, HBA 7, HBD 6, PSA 182.8, QED 0.18
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccn3)CC2)c1
InChIKey: RMGWJLOIEDIFJI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): CCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: FZFITYAPFAVCSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 235.3, ALogP 2.74, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: ISGZTZNRWOQFNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 221.27, ALogP 2.35, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCS[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: ZGKUJTYUDXWQCL-FRRDWIJNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 375.54, ALogP 1.55, HBA 5, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCNCC3)cc12
InChIKey: LOMRCCDOEXSAMD-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 > 100 nM (pChEMBL 7)
Descriptors: MW 302.38, ALogP 0.48, HBA 4, HBD 3, PSA 83.38, QED 0.75
Compound (SMILES): CCn1c(O)nc2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21
InChIKey: ZTPUTDMDORDJGQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.57, ALogP 4.85, HBA 8, HBD 2, PSA 108.64, QED 0.35
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: LLGZHXKYLRDRCB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 500.04, ALogP 5.11, HBA 4, HBD 0, PSA 43.86, QED 0.33
Compound (SMILES): CCC[C@@H]1O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1
InChIKey: QGBIFMJAQARMNQ-AUXVOCDASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 456.6, ALogP 4.74, HBA 5, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1
InChIKey: NONPAEZYCDCBMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 507.63, ALogP 4.84, HBA 5, HBD 0, PSA 53.09, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\c2ccccc2C(=O)O)cc1
InChIKey: MVNPHVMFGOKGFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 351.41, ALogP 2.06, HBA 4, HBD 4, PSA 121.85, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2oc(=O)ccc2c1)C(=O)NO)C(C)(C)C
InChIKey: URGPIZFOCVNKJR-JRGCBEDISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 489.57, ALogP 2.12, HBA 7, HBD 4, PSA 146.97, QED 0.23
Compound (SMILES): COc1cccc2c1CCC(CCN1CCN(c3ccccc3)CC1)=C2
InChIKey: CQXXOUAHPSOSEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor was evaluated using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 348.49, ALogP 4.24, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COc1ccc2c(c1)C=C(CCN1CCN(c3ccccc3)CC1)CC2
InChIKey: HMRKDGYERNRWGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor was evaluated using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 348.49, ALogP 4.24, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): N#Cc1csc(NC(=S)NCCc2ccccc2)n1
InChIKey: BZAWZCHHJAFXDY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 288.4, ALogP 2.54, HBA 4, HBD 2, PSA 60.74, QED 0.85
Compound (SMILES): CC(C)C(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FUTOZPRYRHXHHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 331.42, ALogP 1.14, HBA 4, HBD 4, PSA 121.85, QED 0.37
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccccc1C#N)C(=O)NO)C(C)(C)C
InChIKey: VBARQQWZLRKFQP-BPQIPLTHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 495.6, ALogP 0.65, HBA 7, HBD 5, PSA 177.49, QED 0.23
Compound (SMILES): CCCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: JGDYKGMYFGQGDI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 527.63, ALogP 5.96, HBA 7, HBD 1, PSA 89.05, QED 0.27
Compound (SMILES): C#CCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: VKJCYNFKNMOZKV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 509.57, ALogP 4.8, HBA 7, HBD 1, PSA 89.05, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1
InChIKey: DPDIVGZIOZSXON-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.5, ALogP 6.4, HBA 4, HBD 1, PSA 57.7, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc2cc(OC)c(OC)cc2c1N1CCN(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: OXQANJZLBBDTKW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 556.62, ALogP 5.58, HBA 8, HBD 1, PSA 102.46, QED 0.28
Compound (SMILES): COc1cccc2c1CCCC2CCCCN1CCN(c2ccccc2)CC1
InChIKey: BSTCJDNGLCVFKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor was evaluated using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.56, ALogP 5.11, HBA 3, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): COc1cccc2c1C(CCCN1CCN(c3ccccc3)CC1)CCC2
InChIKey: ULGUNJHZINAMQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor was evaluated using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): OCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: CRSFUCQCELFSBT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 323.44, ALogP 3.11, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cccc2nccnc12)C(=O)NO)C(C)(C)C
InChIKey: VQTLMFHSJXBYBD-LSTHTHJFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 473.57, ALogP 1.96, HBA 7, HBD 4, PSA 142.54, QED 0.31
Compound (SMILES): CCOC(=O)CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: BFYFCBBJFMGJDA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 379.5, ALogP 4.07, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): N#CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: LDLSIQAJNCKDBV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 332.45, ALogP 4.03, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): COc1cccc2c1CCC/C2=C\CCN1CCN(c2ccccc2)CC1
InChIKey: VKOJWPSHQQXTMQ-AWQFTUOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor was evaluated using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): N=C(N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
InChIKey: TUNIHBVUZHSPRR-RPBOFIJWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 554.72, ALogP 1.43, HBA 5, HBD 4, PSA 148.69, QED 0.26
Compound (SMILES): CCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: JWFQRFKKLAPASO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 513.6, ALogP 5.57, HBA 7, HBD 1, PSA 89.05, QED 0.33
Compound (SMILES): Cn1c(=O)n(C)c2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21
InChIKey: KMUWSIMUXBVXPU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 509.57, ALogP 3.97, HBA 8, HBD 1, PSA 97.52, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cc4ccccc4cc23)CC1
InChIKey: WUMSDXSFFRGZLF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 475.55, ALogP 5.93, HBA 5, HBD 1, PSA 70.59, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ccnc3c(Cl)cccc23)CC1
InChIKey: FLRNBHDOJNGVPK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.95, ALogP 6.03, HBA 4, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): Nc1nc(N2CCN(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c2[nH]cnc2n1
InChIKey: QAZUBKHRVWTMMY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 430.47, ALogP 3.08, HBA 7, HBD 3, PSA 125.29, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H](CO)[C@H]1CCC(=O)O1
InChIKey: BEHAKHOFPZFCNZ-MSOLQXFVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20] phorbol 12,13-dibutyrate(PDBU) from recombinant Protein kinase C alpha
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.5, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): NCCc1c[nH]c2ccc(OCc3cccc(COc4ccc5[nH]cc(CCN)c5c4)c3)cc12
InChIKey: IXZIKHGSPUFXTJ-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 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 454.57, ALogP 4.81, HBA 4, HBD 4, PSA 102.08, QED 0.24
Compound (SMILES): N#CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: KQVOKKPXXIWBKQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 318.42, ALogP 3.64, HBA 3, HBD 0, PSA 36.26, QED 0.85