lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC1CCc2ccc(O)cc2C1(C)C
InChIKey: PVOSVYGOADCZBI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to human Mu opioid receptor expressed in CHO cells
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 233.35, ALogP 2.98, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): CCCN(C)C1CCc2ccc(O)cc2C1(C)C
InChIKey: OFCVIMFAFNDMAR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to human Mu opioid receptor expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 247.38, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: PRIKKCCDYUBJIV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 255.27, ALogP 3.47, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): C=Cc1cc(O)c(Br)c2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: OWJBLZLBZZVCHZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 350.14, ALogP 4.45, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): C=CCN(CC=C)C1CCc2ccc(O)cc2C1(C)C
InChIKey: SNFJJCDHDZXMFR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to human Mu opioid receptor expressed in CHO cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 271.4, ALogP 3.66, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: WUPUZEMRHDROEO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Activity of wild type chicken N-terminal His-tagged cSrc expressed in Escherichia coli BL21 (DE3) at 10 uM
Measurement: Kd = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.24, ALogP 4.48, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: AMSJBYOJAAXDEV-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 521.52, ALogP 6.76, HBA 7, HBD 0, PSA 86.74, QED 0.1
Compound (SMILES): CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccccc1
InChIKey: JRWOCXRWGCBZFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 388.53, ALogP 3.15, HBA 4, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3CCc2ccccc2)cc1
InChIKey: RXUAVXPJZWEMTE-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.46, ALogP 4.27, HBA 7, HBD 0, PSA 86.74, QED 0.2
Compound (SMILES): COc1ccc(Cn2cnc3c(SCc4ccc([N+](=O)[O-])cc4)ncnc32)cc1
InChIKey: RSBSTICXSQJQKE-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 563 nM (pChEMBL 6.25)
Descriptors: MW 407.46, ALogP 4.08, HBA 8, HBD 0, PSA 95.97, QED 0.2
Compound (SMILES): Cc1ccccc1-c1ccccc1Cn1cnc2c(SCc3ccc([N+](=O)[O-])cc3)ncnc21
InChIKey: CUGSHRCAYDUWJY-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 467.55, ALogP 6.05, HBA 7, HBD 0, PSA 86.74, QED 0.13
Compound (SMILES): O=Cc1cn2c3c(cccc13)C(=O)NCC2
InChIKey: LPSHBZHLXZXCKO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 214.22, ALogP 1.2, HBA 3, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): O=C1NCCn2cc(CO)c3cccc1c32
InChIKey: NALXYZRHYSSWTE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 216.24, ALogP 0.88, HBA 3, HBD 2, PSA 54.26, QED 0.74
Compound (SMILES): c1ccc(C(c2ccccc2)C2CCC3CN2CCN3c2ccc3ccccc3c2)cc1
InChIKey: BKGVRURENLJXJR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 418.58, ALogP 6.32, HBA 2, HBD 0, PSA 6.48, QED 0.38
Compound (SMILES): CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)CCCCl)c3)c[nH]c12
InChIKey: DSSIWHGVWKMEBS-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.07, ALogP 2.81, HBA 6, HBD 4, PSA 128.36, QED 0.22
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(COc2ncccn2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HJRBZKZMDKHROD-CTNGQTDRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.58, ALogP 3.76, HBA 7, HBD 2, PSA 119.51, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1
InChIKey: IKOGGLYESDINJP-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.4, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cn1c(/C(O)=C/C(=O)C(=O)O)cc2ccccc21
InChIKey: WCIRQFDVGHKKGH-XFFZJAGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 245.23, ALogP 1.73, HBA 4, HBD 2, PSA 79.53, QED 0.49
Compound (SMILES): C[C@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: IWKSSCWPMMVFBG-AVYADEIYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 530.67, ALogP 4.64, HBA 5, HBD 2, PSA 94.74, QED 0.43
Compound (SMILES): Oc1ccc(-c2nc3ccc(O)cc3o2)cc1
InChIKey: PDCFEVXISBNCNF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): OCc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: IOSJTTBCWINQTF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 257.25, ALogP 2.4, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(-c4ccco4)c3o2)cc1
InChIKey: KLTLQYGMFIDEPA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 293.28, ALogP 4.17, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(COc2nc(C(F)(F)F)cs2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: RDMFGPRIHTUOJL-MJGOQNOKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 555.62, ALogP 5.44, HBA 7, HBD 2, PSA 106.62, QED 0.32
Compound (SMILES): CCOc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: NMMBTASSEMZGQZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 412.58, ALogP 5.57, HBA 3, HBD 0, PSA 15.71, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CCN(CCCNS(=O)(=O)c1ccc(C)cc1)C2
InChIKey: IGVBHYDYDRABBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 374.51, ALogP 2.73, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CN(C)Cc1cccc(-c2cc3cccc4c3n2CCNC4=O)c1
InChIKey: KIQMZGJJRUMUMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 319.41, ALogP 3.11, HBA 3, HBD 1, PSA 37.27, QED 0.81
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCNC2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: IKCFQTJZXOQWND-PBBVDAKRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 596.13, ALogP 5.14, HBA 8, HBD 4, PSA 124.52, QED 0.18
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCNC2CCN(c3ccccc3SC)CC2)c1
InChIKey: BJKLGPZVKHATJB-KDJFERLWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 607.78, ALogP 5.21, HBA 9, HBD 4, PSA 124.52, QED 0.13
Compound (SMILES): CCCCc1nc(Cl)c(COC(=O)CCCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CCALZSTUWJROFY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Vasorelaxing potency was determined
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 568.03, ALogP 5.2, HBA 10, HBD 1, PSA 150.95, QED 0.09
Compound (SMILES): COC(=O)c1nc(-c2ccc(Cl)cc2)nc(O)c1O
InChIKey: MHARIBGZGXOTCI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mg2+ is determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.67, ALogP 1.99, HBA 6, HBD 2, PSA 92.54, QED 0.82
Compound (SMILES): C[C@H](Cc1c[nH]c2c(S(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1
InChIKey: QVQLGSIODBNTES-OSPHWJPCSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 542.68, ALogP 3.21, HBA 7, HBD 5, PSA 154.38, QED 0.19
Compound (SMILES): COc1nc(-c2cccc(O)c2)nc(C(=O)O)c1O
InChIKey: QGYWVGBIPCUSLL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mg2+ is determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.22, ALogP 1.26, HBA 6, HBD 3, PSA 112.77, QED 0.76
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)c(C)c1
InChIKey: IKSNNLKJMWGKQX-UXHICEINSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.64, ALogP 3.93, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)ccc1C[n+]1ccc(N2CCCC2)cc1
InChIKey: OYJMNBHWIVFRTA-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 400.57, ALogP 3.56, HBA 2, HBD 0, PSA 14.24, QED 0.59
Compound (SMILES): CN(c1cc[n+](Cc2ccc(C[n+]3ccc(N(C)c4cc(Cl)cc(Cl)c4)cc3)cc2)cc1)c1cc(Cl)cc(Cl)c1.[Br-].[Br-]
InChIKey: QZVFDJSAYAEXID-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 610.42, ALogP 8.51, HBA 2, HBD 0, PSA 14.24, QED 0.16
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccc(F)c(F)c2)cc1
InChIKey: OKVZSXCONRVRAJ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 413.41, ALogP 4.35, HBA 7, HBD 0, PSA 86.74, QED 0.2
Compound (SMILES): COc1cc2cc(C(=O)C3CCC[N+](C)(CCOc4ccccc4)CC3)sc2cc1OC
InChIKey: RUKXDNCEYNEPKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 454.61, ALogP 5.43, HBA 5, HBD 0, PSA 44.76, QED 0.34
Compound (SMILES): COc1cc2cc(C(=O)C3CCC[N+](C)(CC#N)CC3)sc2cc1OC
InChIKey: OZVRHFWGWWQRTO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.5, ALogP 3.87, HBA 5, HBD 0, PSA 59.32, QED 0.45
Compound (SMILES): Nc1ccc2cc(F)ccc2n1
InChIKey: DSROYDXRWJWKRT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by NMR-based differential chemical shift perturbation method
Measurement: Kd = 1000000 nM (pChEMBL 3)
Descriptors: MW 162.17, ALogP 1.96, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): NCCN1C(=O)c2ccccc2C1(O)c1ccc(Cl)cc1
InChIKey: KJJNDJAXTRLOOD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 302.76, ALogP 1.95, HBA 3, HBD 2, PSA 66.56, QED 0.91
Compound (SMILES): O=S(=O)(O)c1cc(O)c(/N=N/c2ccc(O)cc2O)c2ccccc12
InChIKey: JQBUVPRAKRZKRZ-ISLYRVAYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 360.35, ALogP 3.62, HBA 7, HBD 4, PSA 139.78, QED 0.42
Compound (SMILES): COc1c(O)nc(-c2ccc(Cl)cc2)nc1C(=O)O
InChIKey: IXYIAHYFFVLMEG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mg2+ is determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.67, ALogP 2.21, HBA 5, HBD 2, PSA 92.54, QED 0.9
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)c(Cl)c1
InChIKey: GRUXIYRSCHRZDE-MSOLQXFVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.08, ALogP 4.37, HBA 5, HBD 0, PSA 56.33, QED 0.59
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)cc(C[n+]2ccc(N3CCCCC3)cc2)c1
InChIKey: LJKOONDELOYFSB-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 428.62, ALogP 4.34, HBA 2, HBD 0, PSA 14.24, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccc(F)cc2F)cc1
InChIKey: OKVUHGMXFIPCFE-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 4877 nM (pChEMBL 5.309999942779541)
Descriptors: MW 413.41, ALogP 4.35, HBA 7, HBD 0, PSA 86.74, QED 0.2
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2O)cc1
InChIKey: FGZMOJQEHIEJSS-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.43, ALogP 3.78, HBA 8, HBD 1, PSA 106.97, QED 0.23
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2cccc(O)c2)cc1
InChIKey: ZSFUDOXZZXEQIM-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.43, ALogP 3.78, HBA 8, HBD 1, PSA 106.97, QED 0.23
Compound (SMILES): O=C1Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1
InChIKey: MTCMTKNMZCPKLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 375.47, ALogP 4.17, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCC(NCc3cccc4ccccc34)CC2Cc2ccccc2)c1
InChIKey: XQCZPAUCNTZZCI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of substance P binding to Tachykinin receptor 1 in Chinese hamster ovary cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.64, ALogP 6.46, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): O=c1ccc2ccccc2[nH]1
InChIKey: LISFMEBWQUVKPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 145.16, ALogP 1.53, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): CCN(CC)CCOC(=O)Cc1cccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: ZMLZQKCBYPEYMG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 379.46, ALogP 3.89, HBA 5, HBD 0, PSA 59.75, QED 0.56
Compound (SMILES): CN(C)CCOc1ccc(/C(=C/c2ccccc2)c2ccccc2)cc1
InChIKey: PXOWMFOUQCRAAG-LYBHJNIJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 343.47, ALogP 5.22, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): Nc1ccc2cc(Cl)ccc2n1
InChIKey: QXGSBXTUXCTJII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TEC (SINGLE PROTEIN), Mus musculus
UniProt: Q8CFK4
Assay: Displacement of PRP-1 peptide from mouse Tec kinase SH3 domain by fluorescence polarization
Measurement: EC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 178.62, ALogP 2.47, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): Nc1ccc2cc(Br)ccc2n1
InChIKey: GSKICCPQEZRQEC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay
Measurement: Kd = 266000 nM (pChEMBL 3.5799999237060547)
Descriptors: MW 223.07, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NC(C)(C)CO)nc21
InChIKey: AOMCEEAESLTWKD-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 374.88, ALogP 3.99, HBA 7, HBD 3, PSA 87.89, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N1CC[C@]2(CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OZRNUSLCMREOFC-ACQIMCQLSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: In vitro inhibition of [3H]NT binding to porcine striatal Neurotensin receptor 1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 843.04, ALogP -1.04, HBA 10, HBD 10, PSA 340.27, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N1CC[C@@]2(CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OZRNUSLCMREOFC-GPBZUUBNSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: In vitro inhibition of [3H]NT binding to porcine striatal Neurotensin receptor 1
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 843.04, ALogP -1.04, HBA 10, HBD 10, PSA 340.27, QED 0.04
Compound (SMILES): NCC(O)CSCc1ccc(Cl)cc1
InChIKey: LENRNEIYYCBCBL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 231.75, ALogP 1.89, HBA 3, HBD 2, PSA 46.25, QED 0.81
Compound (SMILES): N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: TYQYRKDGHAPZRF-MRXNPFEDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of substance P binding to Tachykinin receptor 1 in Chinese hamster ovary cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 2.78, HBA 3, HBD 2, PSA 68.11, QED 0.71
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(S(C)(=O)=O)cn21
InChIKey: QZDQYAWTHQIABF-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 529.24, ALogP 4.99, HBA 5, HBD 0, PSA 72.27, QED 0.48
Compound (SMILES): CNCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: FHJXPRTVVWNFEW-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 586.34, ALogP 4.97, HBA 6, HBD 1, PSA 84.3, QED 0.38
Compound (SMILES): O=C(CCl)Nc1nc2c(Cl)cccc2s1
InChIKey: LNABWRKAQZQUMN-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 261.13, ALogP 3.13, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: MJXRQBATDWPDNF-MDZDMXLPSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.26, ALogP 3.49, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(=N/CCNC2CCN(c3ccccc3SC)CC2)NC#N)c1
InChIKey: PQPJSQJJRAHIJH-CCFHIKDMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 631.8, ALogP 4.93, HBA 10, HBD 4, PSA 143.6, QED 0.04
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(Br)n21
InChIKey: RPDQFVCWMZSDOT-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 530.05, ALogP 6.35, HBA 3, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): Cc1ccc(Cn2cnc3c(SCc4ccc([N+](=O)[O-])cc4)ncnc32)cc1
InChIKey: FPGOXVLDJSDIAV-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 391.46, ALogP 4.38, HBA 7, HBD 0, PSA 86.74, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2cccc(O)c2)cc1
InChIKey: XXWWKZDSXDKSBU-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 469.53, ALogP 5.45, HBA 8, HBD 1, PSA 106.97, QED 0.15
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccc(C(=O)Nc3ccccc3)cc2)cc1
InChIKey: XMTLNJDBMFSUBF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 18540 nM (pChEMBL 4.730000019073486)
Descriptors: MW 392.46, ALogP 5.86, HBA 2, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): C/C(=N\O)c1cn2c3c(cccc13)C(=O)NCC2
InChIKey: FEIUEVKJLLLYAL-OVCLIPMQSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 243.27, ALogP 1.58, HBA 4, HBD 2, PSA 66.62, QED 0.45
Compound (SMILES): O=C1NCCn2cc(C(O)c3ccccc3)c3cccc1c32
InChIKey: PWWOQBLCBMLCNU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 292.34, ALogP 2.47, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(C[n+]3ccc(N(C)c4ccc(Cl)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: UIGGCWKRQFMPKJ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 541.53, ALogP 7.2, HBA 2, HBD 0, PSA 14.24, QED 0.19
Compound (SMILES): Clc1cc(Cl)cc(-c2cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(-c6cc(Cl)cc(Cl)c6)cc5)c4)c3)cc2)c1.[Br-].[Br-]
InChIKey: QGWJELBLOMIJMP-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 628.43, ALogP 9.97, HBA 0, HBD 0, PSA 7.76, QED 0.16
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccccc5)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: DAFABMZIGTYLKA-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 548.73, ALogP 7.56, HBA 2, HBD 0, PSA 14.24, QED 0.17
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccccc1O
InChIKey: NROXRTHENYWDTJ-GHXNOFRVSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 282.25, ALogP 2.79, HBA 4, HBD 2, PSA 92.47, QED 0.5
Compound (SMILES): COc1ccc2c(c1)/C(=C1\SC(=S)NC1=O)C(=O)N2
InChIKey: UTIFPSGFLVZWBR-CMDGGOBGSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 292.34, ALogP 1.51, HBA 5, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccccc1Cl
InChIKey: XNGZKLFCPYJUAT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 344.91, ALogP 4.87, HBA 3, HBD 1, PSA 30.95, QED 0.67
Compound (SMILES): COC12[C@H](COC(N)=O)C3=C(C(O)=C(C)C(=N)C3=O)N1C[C@H]1[C@@H]2N1C
InChIKey: RLZIADDATOMNNY-XMNAZZFNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 94300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 348.36, ALogP -0.26, HBA 8, HBD 3, PSA 128.95, QED 0.47
Compound (SMILES): CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: HWPOZMMTECRYLB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 270.27, ALogP 0.54, HBA 6, HBD 0, PSA 96.34, QED 0.75
Compound (SMILES): CC1(Cc2ccccc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ccccc21
InChIKey: MTCSXDMZKVZCAO-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 382.29, ALogP 6.17, HBA 1, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nccn21
InChIKey: TZLWATKWJLUXTA-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 451.15, ALogP 5.59, HBA 3, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12
InChIKey: NAKUGCPAQTUSBE-IUCAKERBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 234.26, ALogP -0.56, HBA 3, HBD 2, PSA 78.09, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(CCCO[N+](=O)[O-])cc(C(C)(C)C)c1O
InChIKey: DPMOMVGDPCAECL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.41, ALogP 4.13, HBA 4, HBD 1, PSA 72.6, QED 0.5
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(I)cn21
InChIKey: KLBIIKRAGBFNBO-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 577.05, ALogP 6.19, HBA 3, HBD 0, PSA 38.13, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(CCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc(C(C)(C)C)c1O
InChIKey: ZNQKBVHIJURCOJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.61, ALogP 4.45, HBA 7, HBD 1, PSA 116.57, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCNC2CCN(c3ccccc3)CC2)c1
InChIKey: MUOJZQJKQQSHSN-PBBVDAKRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 561.68, ALogP 4.49, HBA 8, HBD 4, PSA 124.52, QED 0.2
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCNC2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
InChIKey: QQNJHHMVUURWQD-PBBVDAKRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 606.68, ALogP 4.4, HBA 10, HBD 4, PSA 167.66, QED 0.1
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nncs2)ccc1OCCOc1c(C)cccc1C
InChIKey: WKLBUWJYBQFFGU-WOJGMQOQSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.52, ALogP 4.17, HBA 8, HBD 1, PSA 106.36, QED 0.3
Compound (SMILES): COC(=O)c1cn2c3c(cccc13)C(=O)NCC2
InChIKey: NGVZGFUCFGAGQB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 244.25, ALogP 1.17, HBA 4, HBD 1, PSA 60.33, QED 0.77
Compound (SMILES): O=C1NCCn2cc(/C=N/O)c3cccc1c32
InChIKey: NZNNHLWQWAKDOQ-MKMNVTDBSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 229.24, ALogP 1.19, HBA 4, HBD 2, PSA 66.62, QED 0.44
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2
InChIKey: BYVZANXKKWSBJC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 305.31, ALogP 3.06, HBA 3, HBD 1, PSA 57.82, QED 0.75
Compound (SMILES): CC(=O)c1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2
InChIKey: YBSWEUVGLZUJGB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 322.34, ALogP 3.39, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): C/C(=N/O)c1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2
InChIKey: STEFZCCRMOYRFA-JJFYIABZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 337.35, ALogP 3.39, HBA 4, HBD 2, PSA 66.62, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccc(F)cc2)cc1
InChIKey: RIQJZHNIFCUNCE-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 471.52, ALogP 5.88, HBA 7, HBD 0, PSA 86.74, QED 0.13
Compound (SMILES): CCN(CCCN1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc(C)cc1
InChIKey: PODGMXBKKUXOJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 431.6, ALogP 3.23, HBA 5, HBD 0, PSA 53.09, QED 0.61
Compound (SMILES): CCOC(=O)/C(=C\c1ccccn1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XKZABJCKIOKLDB-PTNGSMBKSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 326.31, ALogP 2.82, HBA 6, HBD 0, PSA 99.4, QED 0.15
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(C)(=O)=O)n21
InChIKey: UODMRUIEPLWYGA-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.24, ALogP 4.99, HBA 5, HBD 0, PSA 72.27, QED 0.48
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(OCCCc2ccc(O)cc2)no[n+]1[O-]
InChIKey: NQXQQMMFAWDSGU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.39, ALogP 1.86, HBA 7, HBD 1, PSA 116.57, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(=N/CCNC2CCN(c3ccccc3OC)CC2)NC#N)c1
InChIKey: XOTKLIIPCWNWBL-CCFHIKDMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 615.74, ALogP 4.21, HBA 10, HBD 4, PSA 152.83, QED 0.06
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(=N/CCNC2CCN(c3ccccc3OC(F)(F)F)CC2)NC#N)c1
InChIKey: SHYPRYWHAGQIQO-KDJFERLWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 669.71, ALogP 5.1, HBA 10, HBD 4, PSA 152.83, QED 0.05
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(=N/CCNC2CCN(c3ccccc3O)CC2)NC#N)c1
InChIKey: GMDZWVSPRKANSZ-KDJFERLWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 601.71, ALogP 3.91, HBA 10, HBD 5, PSA 163.83, QED 0.05
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(=N/CCNC2CCN(c3cccc(Cl)c3)CC2)NC#N)c1
InChIKey: APSGCDZTYOYSFZ-KDJFERLWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 620.15, ALogP 4.86, HBA 9, HBD 4, PSA 143.6, QED 0.06
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCNC2CCN(c3ccccc3C)CC2)c1
InChIKey: PDEMLUCGLJHFDE-KDJFERLWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 575.71, ALogP 4.8, HBA 8, HBD 4, PSA 124.52, QED 0.19
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCNC2CCN(c3ccccc3C(F)(F)F)CC2)c1
InChIKey: BSGDTKDVQLDCLE-PBBVDAKRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 629.68, ALogP 5.51, HBA 8, HBD 4, PSA 124.52, QED 0.16
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCNC2CCN(c3ccccc3C#N)CC2)c1
InChIKey: QJSPFARMIJPOHV-KDJFERLWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 586.69, ALogP 4.36, HBA 9, HBD 4, PSA 148.31, QED 0.19
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCNC2CCN(c3ccccc3OC)CC2)c1
InChIKey: SBSLZGOLLHEECB-KDJFERLWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 591.71, ALogP 4.5, HBA 9, HBD 4, PSA 133.75, QED 0.18
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCNC2CCN(c3ccccc3OC(F)(F)F)CC2)c1
InChIKey: ZQJNJZLKEZODQC-PBBVDAKRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 645.68, ALogP 5.39, HBA 9, HBD 4, PSA 133.75, QED 0.15
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCO)n21
InChIKey: UQFJJELMTYQZLF-JOCHJYFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 573.3, ALogP 4.74, HBA 6, HBD 1, PSA 92.5, QED 0.44
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(C)(=O)=O)n21
InChIKey: UODMRUIEPLWYGA-HXUWFJFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 529.24, ALogP 4.99, HBA 5, HBD 0, PSA 72.27, QED 0.48
Compound (SMILES): COCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: MLYREBCRTPGARB-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 587.32, ALogP 5.4, HBA 6, HBD 0, PSA 81.5, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)N(O)Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: WEOSFVGEHCCELY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 390.51, ALogP 3.32, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CCCCc1nc(Cl)c(COC(=O)c2cccc(CO[N+](=O)[O-])c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MWJCPZGVGOVWQZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Vasorelaxing potency was determined
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 602.05, ALogP 5.84, HBA 10, HBD 1, PSA 150.95, QED 0.1
Compound (SMILES): O=C(O)c1cccc(CO[N+](=O)[O-])c1
InChIKey: SPZQKUARGGNELK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Vasorelaxing potency was determined
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 197.15, ALogP 1.09, HBA 4, HBD 1, PSA 89.67, QED 0.58
Compound (SMILES): NC(=O)c1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2
InChIKey: NEVYJPLDJMLMLV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.33, ALogP 2.29, HBA 3, HBD 2, PSA 77.12, QED 0.76
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(C(=O)O)c3)cc2)ccc1O
InChIKey: MCBNOAYTZBUCSX-KQQUZDAGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.4, ALogP 4.84, HBA 4, HBD 4, PSA 115.06, QED 0.44
Compound (SMILES): COc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1
InChIKey: AZYLAFXUHVEYAA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 292.34, ALogP 3.06, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): O=C1NCCn2c(-c3ccc(F)cc3)cc3cccc1c32
InChIKey: FQCNOPCDKFEXFX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 280.3, ALogP 3.19, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(=O)CC3)n21
InChIKey: CYUHNCVDNNTABN-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 612.33, ALogP 4.94, HBA 6, HBD 0, PSA 92.58, QED 0.41