lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: OBZJZDHRXBKKTJ-JTFADIMSSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 309.28, ALogP -2.28, HBA 9, HBD 5, PSA 169.74, QED 0.42
Compound (SMILES): CN(CCc1ccccc1)Cn1c(=O)oc2ccc(Cl)cc21
InChIKey: CUULXWVGBFRPFD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 316.79, ALogP 3.38, HBA 4, HBD 0, PSA 38.38, QED 0.72
Compound (SMILES): COc1cc(Oc2ccc(S(=O)(=O)CC(C)C(=O)NO)cc2)cc(OC)c1OC
InChIKey: LUOBAMXDTNOZAD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition against Matrix metalloprotease-2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 425.46, ALogP 2.42, HBA 8, HBD 2, PSA 120.39, QED 0.46
Compound (SMILES): COc1cc(Oc2ccc(SCC(C)C(=O)NO)cc2)cc(OC)c1OC
InChIKey: TZTMRGAOGRZNKP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition against Matrix metalloprotease-2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.46, ALogP 3.74, HBA 7, HBD 2, PSA 86.25, QED 0.38
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc(F)c(N2CCOCC2)c1
InChIKey: GJTBBHPPJLHWKQ-ULYATVDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4 using BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 30 minutes
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 372.42, ALogP 3.69, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1Br
InChIKey: CDSKYZNOPRUMAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.3, ALogP 3.8, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CN(C)CC(c1ccccc1Cl)C1(O)CCCCC1
InChIKey: OVSAXOVRTVDPOU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HT uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): C=C1CCC(C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)N(O)C=O)CC1
InChIKey: GZISYEQJJGPWOA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 494.61, ALogP 4.86, HBA 6, HBD 1, PSA 96.8, QED 0.2
Compound (SMILES): Nc1ccc2ncccc2c1
InChIKey: RJSRSRITMWVIQT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): Nc1cccc2cccnc12
InChIKey: WREVVZMUNPAPOV-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): COc1cc(Oc2ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)NO)cc2)cc(OC)c1OC
InChIKey: DCDJWNFOPNVBIM-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 512.61, ALogP 2.89, HBA 9, HBD 2, PSA 123.63, QED 0.41
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(OC)ccc2OC)C(=O)N1
InChIKey: LBQUSUPCYKIDFL-DSITVLBTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 541.65, ALogP 2.8, HBA 7, HBD 4, PSA 135.22, QED 0.3
Compound (SMILES): CCOc1ccc(CCC[C@H]2C(=O)N[C@H](C(=O)NC)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc1
InChIKey: HFKQCTSECBMUHK-ZNZIZOMTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 525.65, ALogP 3.18, HBA 6, HBD 4, PSA 125.99, QED 0.31
Compound (SMILES): O=C(O)CCSC1=CC(=O)c2ccccc2C1=O
InChIKey: FSELXDDMIGSPLC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 262.29, ALogP 2.16, HBA 4, HBD 1, PSA 71.44, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccco4)CC3)[C@@H]1CO2
InChIKey: SYULCMQGHBLEEJ-GOANZFJNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.54, ALogP 3.13, HBA 8, HBD 0, PSA 68.9, QED 0.64
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2ccc(Cl)cc2)C(=O)N1
InChIKey: NMAKKNGSMZZSBP-SGNDLWITSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 516.04, ALogP 3.44, HBA 5, HBD 4, PSA 116.76, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc(Br)c2-c2ccc(F)cc2)cc1
InChIKey: FJVLFULBBXMDBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.32, ALogP 5.39, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(OC)c(OC)c(OC)c2)C(=O)N1
InChIKey: XSFCSVRJCFLQJI-SGNDLWITSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 571.67, ALogP 2.81, HBA 8, HBD 4, PSA 144.45, QED 0.27
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2ccc(OC)c(OC)c2)C(=O)N1
InChIKey: WFARRRAQEGQWNJ-SGNDLWITSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.65, ALogP 2.8, HBA 7, HBD 4, PSA 135.22, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCSCC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: KQXZHGMAVQYCLA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 512.65, ALogP 4.57, HBA 7, HBD 1, PSA 96.8, QED 0.19
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1
InChIKey: IXAIGCQWYVKFMN-SGNDLWITSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 617.59, ALogP 4.82, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC4(CC3)OCCO4)N(O)C=O)cc2)c2ccccc2n1
InChIKey: IDKUTWZTCGVYET-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 540.64, ALogP 4.05, HBA 8, HBD 1, PSA 115.26, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: HAKDXLDJTCFTIE-HFTWOUSFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 511.6, ALogP 4.13, HBA 8, HBD 2, PSA 129.39, QED 0.19
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccccc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: PJJUVVQHQLAPRY-LWCGHFMUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzepine as radioligand was determined
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 491.58, ALogP 5.71, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: ODPDWLUYVWCNHO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 551.71, ALogP 4.79, HBA 7, HBD 1, PSA 100.04, QED 0.16
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: YFYQFPIGOKJLFD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 510.61, ALogP 4.26, HBA 7, HBD 1, PSA 113.87, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC4(CC3)OCCO4)N(O)C=O)cc2)c2ccccc2n1
InChIKey: KBRVEWFSDCONMH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 554.67, ALogP 4.44, HBA 8, HBD 1, PSA 115.26, QED 0.22
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: QBIHWFSRXVWUDN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 496.59, ALogP 3.87, HBA 7, HBD 1, PSA 113.87, QED 0.27
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: BVQJLICESKJIJB-IADYIPOJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 525.63, ALogP 4.52, HBA 8, HBD 2, PSA 129.39, QED 0.17
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: VDOSRWCTGZRCFD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 508.6, ALogP 4.18, HBA 7, HBD 1, PSA 113.87, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4cccs4)CC3)[C@@H]1CO2
InChIKey: JBOWHEDUACRXHK-KJMIXQDXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 469.61, ALogP 3.6, HBA 8, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): O=C1C[C@H](Cc2ccccc2)N1C(=O)NCc1ccncc1
InChIKey: WTDJHUWWBPOBQV-HNNXBMFYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for its activity against bovine pancreatic Alpha-chymotrypsin (BPC)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 295.34, ALogP 2.13, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CCN(CC)CCNc1ccnc2cc(Cl)ccc12
InChIKey: OJGAAQMNLKYWSQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.8, ALogP 3.64, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): NCCNc1ccnc2cc(Cl)ccc12
InChIKey: XBDASFGJHWAFFE-UHFFFAOYSA-N
Target: Fermitin family homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQL6
Assay: Inhibition of His6-tagged KIND1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 221.69, ALogP 2.26, HBA 3, HBD 2, PSA 50.94, QED 0.84
Compound (SMILES): COCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: LFBQUZAMAXVHFV-GOTSBHOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity of compound was evaluated against cathepsin S.
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 454.57, ALogP 3.66, HBA 5, HBD 2, PSA 93.73, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: CDDCBQKBUFNWAE-NTBLAEGASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 523.61, ALogP 4.44, HBA 8, HBD 2, PSA 129.39, QED 0.14
Compound (SMILES): CN(C)CC(c1ccc(Br)cc1)C1(O)CCCCC1
InChIKey: JTDRMEWIAHOIGB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.28, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCC(C)[C@H](NC(=O)c1cccc(CN)c1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: LXJSHWJYJOFWTE-ZONZVIQZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity of compound was evaluated against cathepsin S.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 439.56, ALogP 1.97, HBA 5, HBD 4, PSA 121.52, QED 0.4
Compound (SMILES): COCCOc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1
InChIKey: SMNQMEVQCDUWFV-CEUYOYMZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 632.75, ALogP 4.95, HBA 8, HBD 3, PSA 132.42, QED 0.11
Compound (SMILES): O=C(c1ccccc1)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(Br)cc(Br)c2)C(=O)N1
InChIKey: IGKZHEJCICMYIH-ULNSLHSMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 686.44, ALogP 6.45, HBA 5, HBD 3, PSA 104.73, QED 0.15
Compound (SMILES): COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1
InChIKey: NUWGCPAPIJNAPL-AYQJTBPPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 588.7, ALogP 4.94, HBA 7, HBD 3, PSA 123.19, QED 0.18
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3cccnc3)cc2)[C@H]1C(=O)NO
InChIKey: YTRMRJDVKQXSIU-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 423.52, ALogP 2.26, HBA 7, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): CN(C)CC(c1ccccc1)C1(O)CCCCC1
InChIKey: QOVGVRHIJYHFST-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 247.38, ALogP 3.03, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 244.2, ALogP -2.85, HBA 7, HBD 4, PSA 124.78, QED 0.44
Compound (SMILES): CN(C)CC(c1ccc(Br)cc1)C1(O)CCC1
InChIKey: DSKVMMITWNJLQU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 298.22, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: MHNSOBBJZCWUGS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to displace [3H]-nisoxatine radioligand for the Norepinephrine transporter in rat brain
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1OC
InChIKey: HKZHDTJNCBXYPY-ULNSLHSMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 618.73, ALogP 4.95, HBA 8, HBD 3, PSA 132.42, QED 0.17
Compound (SMILES): Cc1ccc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc1
InChIKey: GIGQELYOVAVUIF-NGDRWEMDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 542.68, ALogP 5.23, HBA 5, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cccc3ccccc23)C(=O)N1
InChIKey: KAJAADJOOYZIPJ-PKTNWEFCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 531.65, ALogP 3.94, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccc(N)cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HBZMEXZNONCBEI-LWCGHFMUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter using [3H]citalopram as radioligand was determined
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 506.59, ALogP 5.29, HBA 5, HBD 1, PSA 64.79, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: AYWKRESAZCSENH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 553.73, ALogP 4.87, HBA 7, HBD 1, PSA 100.04, QED 0.19
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: JAQRBHPLECRUHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 306.41, ALogP 4.25, HBA 1, HBD 1, PSA 36.1, QED 0.75
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(C)cc2)[nH]c2ccc(C)cc12
InChIKey: BQTZSYWEYWBRNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.52, ALogP 5.64, HBA 1, HBD 1, PSA 36.1, QED 0.58
Compound (SMILES): CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChIKey: KYYIDSXMWOZKMP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 26523.4 nM (pChEMBL 4.579999923706055)
Descriptors: MW 263.38, ALogP 2.73, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: XLFWHXZCZSUEDV-OXOOOYADSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 342.27, ALogP 4.12, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCOc1nsnc1C1=CCCN(C)C1
InChIKey: FVFYCQYZPZLAQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 225.32, ALogP 1.66, HBA 5, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): CN(C)CC(c1ccc(Cl)cc1)C1(O)CCCCC1
InChIKey: HQVQWOHDTVRIMI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
InChIKey: OPDPMFSQSBDMAI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 261.41, ALogP 3.34, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCCN(CCC)C(=O)C(C)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: CQTJTDLYQNYNQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.94, ALogP 6.24, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): CCCCCCN(CCCCCC)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: XCQPSLZWMGPTBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.63, ALogP 7.98, HBA 1, HBD 1, PSA 19.03, QED 0.26
Compound (SMILES): CN(C)CC(c1cccc(Br)c1)C1(O)CCCCC1
InChIKey: GGTQWEXXJQVGJS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 326.28, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN(C)CC(c1cccc(Cl)c1)C1(O)CCCCC1
InChIKey: ZUFCXVFSSJFSOT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HT uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COc1cccc(C(CN(C)C)C2(O)CCCCC2)c1
InChIKey: XLJMMCKWKGQCNY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HT uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCCC2)cc1
InChIKey: CHTCQPFHXXAFSG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 291.44, ALogP 3.43, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: MHWUWCDFTFBXNV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Efficacy at muscarinic acetylcholine receptor M1 measured by the ability to inhibit the electrically stimulated twitch of the rabbit vas deferens
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 253.37, ALogP 2.44, HBA 5, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C
InChIKey: ZILOOGIOHVCEKS-HZFUHODCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by spectrofluorometric assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 604.75, ALogP 2.76, HBA 6, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): CCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: JJWIFEIHNQNTLK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 267.4, ALogP 2.83, HBA 5, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CS(=O)(=O)NO
InChIKey: YKSVNSKYIUPAKW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 111.12, ALogP -1.08, HBA 3, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(I)cc2)[nH]c2ccccc12
InChIKey: ZZZQIQZDYQQBQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.36, ALogP 5.63, HBA 1, HBD 1, PSA 36.1, QED 0.46
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1OC
InChIKey: JYTDHZGUZZGEPM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 307.43, ALogP 3.04, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): CCCCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: XNHZKFQJIBIRBV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Efficacy at muscarinic acetylcholine receptor M1 measured by the ability to inhibit the electrically stimulated twitch of the rabbit vas deferens
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 295.45, ALogP 3.61, HBA 5, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): O=P(O)(O)C(Cc1ccccn1)P(=O)(O)O
InChIKey: NGMZSXZBZNXBGX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 267.11, ALogP 0.31, HBA 3, HBD 4, PSA 127.95, QED 0.58
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCC2)cc1
InChIKey: FQBGTANVOKCHQY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 263.38, ALogP 2.65, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CN(C)CC(c1ccc(C(F)(F)F)cc1)C1(O)CCCCC1
InChIKey: NZIZWCBUQNNCKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.38, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=P(O)(O)C(Cc1cccnc1)P(=O)(O)O
InChIKey: KZMOFWIRXNQJET-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 34.76 nM (pChEMBL 7.460000038146973)
Descriptors: MW 267.11, ALogP 0.31, HBA 3, HBD 4, PSA 127.95, QED 0.58
Compound (SMILES): CN(C)CC(c1cccc(C(F)(F)F)c1)C1(O)CCCCC1
InChIKey: YUTGLCAFRPAGFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 315.38, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O
InChIKey: VMMKGHQPQIEGSQ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human GGPPS
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 322.15, ALogP -0.12, HBA 5, HBD 5, PSA 152.59, QED 0.49
Compound (SMILES): CN(C)CC(c1ccc(Cl)c(Cl)c1)C1(O)CCCCC1
InChIKey: HQDDGGHOUMUWTG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 316.27, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COc1cccc(C(CN(C)C)C2(O)CCCC2)c1
InChIKey: YDYSLQRCUQCVJN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 263.38, ALogP 2.65, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): O=C(CC(Cc1ccccc1)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: HDNBCXYCBKIQMU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Compound was evaluated for inhibition of human recombinant KYN 3-OHase.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 337.2, ALogP 4.51, HBA 2, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1
InChIKey: YEJCDKJIEMIWRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.47, ALogP 4.88, HBA 3, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): COc1cc(CC(=O)NCCCc2ccc(C)c(C)c2)ccc1OCCN
InChIKey: VVMIHZHLNJMAQP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards vanilloid receptor by [3H]RTX displacement.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.49, ALogP 2.94, HBA 4, HBD 2, PSA 73.58, QED 0.63
Compound (SMILES): O=C(CC(O)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: OFKDXERWJCPSAE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Compound was evaluated for inhibition of human recombinant KYN 3-OHase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 263.08, ALogP 2.01, HBA 3, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccc(F)cc4F)CC3)[C@@H]1CO2
InChIKey: KOMMMRWKUHRBSF-NMDKTAKLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 499.56, ALogP 3.81, HBA 7, HBD 0, PSA 55.76, QED 0.58
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: RECMLZUYXVOJLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.51, ALogP 5.95, HBA 1, HBD 1, PSA 36.1, QED 0.49
Compound (SMILES): O=C(Cc1c(-c2ccccc2)[nH]c2ccccc12)N1CCCCC1
InChIKey: GFRHLCDSWKISNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.42, ALogP 4.39, HBA 1, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): O=C(Cc1c(-c2ccccc2)[nH]c2ccccc12)N1CCCC1
InChIKey: DKRADRFWWFBJKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 304.39, ALogP 4, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccc(O)cc4)CC3)[C@@H]1CO2
InChIKey: VMLJCXYBTLCGDU-FHYDSMICSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 479.58, ALogP 3.24, HBA 8, HBD 1, PSA 75.99, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccsc4)CC3)[C@@H]1CO2
InChIKey: BSOFNSGMVOMVLM-MWXPQOEXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 469.61, ALogP 3.6, HBA 8, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1ccccc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DCRIIMMZVJPZAH-VPMXTDFASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter using [3H]citalopram as radioligand was determined
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Br)cn1)P(=O)(O)O
InChIKey: QMTRPEYMFKONLX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347, ALogP 0.89, HBA 4, HBD 5, PSA 139.98, QED 0.51
Compound (SMILES): C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: DIAQQISRBBDJIM-DRSCAGMXSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) using pNPP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 910.08, ALogP 1.58, HBA 10, HBD 8, PSA 278.74, QED 0.12
Compound (SMILES): Cc1cccnc1NCC(P(=O)(O)O)P(=O)(O)O
InChIKey: MEVVOZVAMXABEA-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: IC50 = 734.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 296.16, ALogP 0.48, HBA 4, HBD 5, PSA 139.98, QED 0.49
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: VQGZQBKAHKWBNQ-ZSTXGWIISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter using [3H]citalopram as radioligand was determined
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 429.51, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: FRGNNZYHLRTEQP-QZNJRLLKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzepine as radioligand was determined
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 415.48, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cscc2-c2ccc(F)cc2)cc1
InChIKey: APTPOHBDWBGOML-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.42, ALogP 4.62, HBA 3, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): C[n+]1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: BBNRLGQPSIXFHZ-UHFFFAOYSA-O
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 298.15, ALogP -0.94, HBA 3, HBD 5, PSA 139.17, QED 0.36
Compound (SMILES): COc1ccc(-c2cscc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MLWNUESLTIUJNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.46, ALogP 4.49, HBA 4, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)NO
InChIKey: FQWUNUXAOHTLLG-ASDGIDEWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to HDAC2 (unknown origin) assessed as inhibition constant(ki,1)
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 577.68, ALogP 1.39, HBA 6, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): NCCCC[C@H](NC(=O)CN(C(=O)CCc1ccccc1)C1CCCCC1)B(O)O
InChIKey: ANSWPKCJQAZJTJ-FQEVSTJZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested in vitro for inhibition of trypsin
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 417.36
Compound (SMILES): CCCN(CCC)C(=O)CCc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: CEQBAMJVNWVQBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.38, ALogP 6.72, HBA 1, HBD 1, PSA 36.1, QED 0.43
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIKey: PTGATLWXYMGNRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.06, ALogP 8.16, HBA 1, HBD 1, PSA 36.1, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccc(F)c4F)CC3)[C@@H]1CO2
InChIKey: HQDWMIAYEGTBSF-DAJVNYJUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.56, ALogP 3.81, HBA 7, HBD 0, PSA 55.76, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)csc2Br)cc1
InChIKey: LJHFFRGTFPFMNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.32, ALogP 5.39, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: VEAFPKIMCGYMFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.46, ALogP 5.03, HBA 1, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): CCCCCCNC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: SVHWOYODYBUWLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.46, ALogP 5.07, HBA 1, HBD 2, PSA 44.89, QED 0.55
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: GGNLGBYSSQXGBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.63, ALogP 7.37, HBA 1, HBD 1, PSA 36.1, QED 0.29
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: IFHZALGTLOWGGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.07, ALogP 8.02, HBA 1, HBD 1, PSA 36.1, QED 0.26
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: ARDZHBGLAMKFGJ-NHOQAQIYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 356.29, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: KXVBQIPWMNRLPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.91, ALogP 5.68, HBA 1, HBD 1, PSA 36.1, QED 0.57
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1ccccc1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: QFEVQBUJEXGMJH-YPTYLKSTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 404.34, ALogP 5.3, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccccc1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: IYCQCLWRGXVAAB-CCMYNQISSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 418.36, ALogP 5.35, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: XTZUPNNVXIMWAR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.52, ALogP 8.67, HBA 1, HBD 1, PSA 36.1, QED 0.24
Compound (SMILES): CCCCCCCCCCNC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: CGYRKCVESRIDHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.57, ALogP 6.63, HBA 1, HBD 2, PSA 44.89, QED 0.33
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2cccs2)[nH]c2ccccc12
InChIKey: KVWYMXMHIPUYMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.49, ALogP 5.09, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Br)cc2)[nH]c2ccccc12
InChIKey: VXNJBPHHWQITRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.36, ALogP 5.79, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2cccc(Cl)c2)[nH]c2ccccc12
InChIKey: IQCAEPRFTVJTSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.91, ALogP 5.68, HBA 1, HBD 1, PSA 36.1, QED 0.57
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1
InChIKey: HMNQLGPAVMICRU-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of mitochondrial malate dehydrogenase by spectrophotometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 417.31, ALogP 5.69, HBA 1, HBD 1, PSA 36.1, QED 0.45
Compound (SMILES): CCCCCCN(CCCCCC)C(=S)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: CKXBLHATFOELFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.68, ALogP 8.31, HBA 1, HBD 1, PSA 19.03, QED 0.21