lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)C(=O)NO)c1ccccc1
InChIKey: FWBWWWORJVQVID-YOEHRIQHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 413.43, ALogP 0.99, HBA 6, HBD 4, PSA 133.83, QED 0.22
Compound (SMILES): CSc1[nH]c2cccc3c2c1C[C@H]1NCC(C)=C[C@H]31
InChIKey: ZTYYZZHHXLIHHV-BXUZGUMPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 270.4, ALogP 3.45, HBA 2, HBD 2, PSA 27.82, QED 0.61
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccc(Br)cc32)C1=O
InChIKey: NAQXQKWHPBYWTH-RBNQXFGJSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.26, ALogP 1.87, HBA 7, HBD 2, PSA 114.7, QED 0.49
Compound (SMILES): CCCCCCSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C=C(C)CN1C
InChIKey: APPQUNGDZNNCCP-YLJYHZDGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 354.56, ALogP 5.74, HBA 2, HBD 1, PSA 19.03, QED 0.41
Compound (SMILES): O=c1cc(N2CCOCC2)oc2ccccc12
InChIKey: QNFWERYZJLBANZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 231.25, ALogP 1.63, HBA 4, HBD 0, PSA 42.68, QED 0.75
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3c(C)cccc32)C1=O
InChIKey: ATXQDAVRDRMNCG-CNCHJIQNSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.39, ALogP 1.41, HBA 7, HBD 2, PSA 114.7, QED 0.55
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(F)cc1c2C(=O)O
InChIKey: PKRWFRHIMIZSGV-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against topoisomerase I obtained from calf thymus
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.35, ALogP 2.06, HBA 7, HBD 2, PSA 118.72, QED 0.47
Compound (SMILES): Cn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3ccccc3F)ccc21
InChIKey: BQHBAMNCUUZGRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 404.47, ALogP 4.8, HBA 5, HBD 1, PSA 55.61, QED 0.47
Compound (SMILES): Cn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3ccc(F)cc3)ccc21
InChIKey: LINUPZIJRXVVPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 404.47, ALogP 4.8, HBA 5, HBD 1, PSA 55.61, QED 0.47
Compound (SMILES): NC1=NC(C2CCCC2)Nc2ccccc21
InChIKey: CODFUQOUEHCCNF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 215.3, ALogP 2.33, HBA 3, HBD 2, PSA 50.41, QED 0.76
Compound (SMILES): NC1=NC(c2cccs2)Nc2ccccc21
InChIKey: YXOPNVUMAUDDSS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 229.31, ALogP 2.58, HBA 4, HBD 2, PSA 50.41, QED 0.79
Compound (SMILES): CCC1(C)N=C(N)c2ccccc2N1
InChIKey: REYBEBUFZZALFV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 189.26, ALogP 1.94, HBA 3, HBD 2, PSA 50.41, QED 0.71
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2ccsc2)ccc1C#N)C(=O)O
InChIKey: LGTPDJNKVKGRTG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.44, ALogP 4.71, HBA 5, HBD 1, PSA 79.55, QED 0.64
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccccc2C(C)C)n1
InChIKey: YNLXACABVDXVBV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.59, ALogP 5.74, HBA 6, HBD 3, PSA 74.79, QED 0.29
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)C1CCOCC1
InChIKey: UPKJJEYRBBFKPJ-NSOVKSMOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 551.73, ALogP 4.37, HBA 6, HBD 2, PSA 96.97, QED 0.32
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2c(C)cccc2C)ccc1C#N)C(=O)O
InChIKey: AUVIGAAEGZUWRS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 401.46, ALogP 5.27, HBA 4, HBD 1, PSA 79.55, QED 0.58
Compound (SMILES): CNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: DREGVYYDOGDEAY-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time independent inhibition constant against porcine pepsin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.6, ALogP 0.71, HBA 5, HBD 5, PSA 136.63, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(C(C)(O)CC)[nH]c2n(CCC)c1=O
InChIKey: ZWCMMQWILPWAML-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 308.38, ALogP 1.32, HBA 6, HBD 2, PSA 92.91, QED 0.84
Compound (SMILES): CCCc1c(OCCCCOc2ccc(CCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YYQQCCCNHSMMAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.57, ALogP 6.7, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC/C=C1/C[C@](/C=C/C(=O)OC)(CO)OC1=O
InChIKey: YUTZKTSDQCEUQO-ZGTHDJBKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.64, ALogP 6.36, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
InChIKey: NEKNFURZHOMGBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 436.38, ALogP 3, HBA 6, HBD 6, PSA 173.26, QED 0.32
Compound (SMILES): CCCc1c(OCCCOc2ccc(CCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: LYGAMWGAJBJZIH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: NHOGAIVZXAYASM-JBJRXJHCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 458.56, ALogP 0.08, HBA 6, HBD 6, PSA 187.92, QED 0.21
Compound (SMILES): Fc1cccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: YFVSLEQKBSXQGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 403.54, ALogP 6.23, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CCCn1ncc(CCc2ccccc2)c1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: PCDLAZBOJIOXQD-UQDPWRLZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CX3C chemokine receptor 5 from GP120-membrane-based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 596.86, ALogP 7.01, HBA 5, HBD 1, PSA 61.6, QED 0.24
Compound (SMILES): Cn1ncc(CCc2ccccc2)c1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: NMBWUFYTQZILMB-VUHKNJSWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CX3C chemokine receptor 5 from GP120-membrane-based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 568.81, ALogP 6.13, HBA 5, HBD 1, PSA 61.6, QED 0.32
Compound (SMILES): CCc1cc(Cc2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1
InChIKey: VRQFNMMHPRKRCS-KGJXQKDRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human Chemokine receptor 5 when co-administered with compound 8f
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 568.81, ALogP 6.42, HBA 5, HBD 1, PSA 61.6, QED 0.31
Compound (SMILES): Sc1nnc(-c2ccccc2)c2nc(Br)c(Br)n12
InChIKey: ALIVNQSKCPIPRE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 386.07, ALogP 3.61, HBA 5, HBD 1, PSA 43.08, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc(O)n3c(Br)c(Br)nc23)cc1
InChIKey: HCLWEXNPZAAMRB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.03, ALogP 3.03, HBA 6, HBD 1, PSA 72.54, QED 0.72
Compound (SMILES): CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: KQAUZBBJUMKUBZ-AMLGIXIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 441.58, ALogP 4.19, HBA 4, HBD 3, PSA 60.52, QED 0.57
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2COc2ccc3c(c2)OCO3)c1Br
InChIKey: HMIVSRRWRYUMJJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of I-ET-1 binding to human Endothelin A receptor
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 473.33, ALogP 3.92, HBA 8, HBD 1, PSA 99.89, QED 0.58
Compound (SMILES): Cc1cc2c(cc1CCc1sccc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIKey: LBPJEBLOIGXYMG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 485.38, ALogP 4.43, HBA 7, HBD 1, PSA 90.66, QED 0.56
Compound (SMILES): C=CCN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC1=S
InChIKey: CIBWTVPKMCZJJE-XGICHPGQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.38, ALogP 2.71, HBA 7, HBD 0, PSA 81.91, QED 0.27
Compound (SMILES): Nc1cccc(-c2nnc(O)n3c(Br)c(Br)nc23)c1
InChIKey: OPGLYDRYUMWULZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 385.02, ALogP 2.6, HBA 6, HBD 2, PSA 89.33, QED 0.63
Compound (SMILES): CCCCNC(=O)Nc1ccccc1-c1nnc(O)n2c(Br)c(Br)nc12
InChIKey: PXDGBIWTCFNDNR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.15, ALogP 3.94, HBA 6, HBD 3, PSA 104.44, QED 0.48
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(S(=O)(=O)c2cn(C(=O)N(C)C)c3ccccc23)cc1
InChIKey: PBRYJLFJBMXZAC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 473.56, ALogP 4.11, HBA 7, HBD 0, PSA 90.09, QED 0.39
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2OC(O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OCc4cccs4)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@@H](C)C[C@@H]2OC
InChIKey: OQBJXVQLGWAUCT-CDNSQNIWSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 874.15, ALogP 6.1, HBA 13, HBD 3, PSA 178.36, QED 0.16
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(/C=C\I)cc1)N2
InChIKey: GZWPHROGQGOESZ-SYEBVZJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro competitive binding versus [N-methyl-3H]WIN-35428 in murine kidney cells transfected with cDNA for human dopamine transporter (DAT)
Measurement: Ki = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 397.26, ALogP 3.49, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): O=CN[C@@]12Cc3c(n(CCCF)c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: OGZRDZOVPFECSZ-FKKYHJNPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 501.6, ALogP 4.16, HBA 5, HBD 2, PSA 66.73, QED 0.48
Compound (SMILES): Nc1ccccc1-c1nnc(O)n2c(Br)c(Br)nc12
InChIKey: OUUONACTKAOIGU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.02, ALogP 2.6, HBA 6, HBD 2, PSA 89.33, QED 0.63
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIKey: ZKLWCCYQUDJOBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase by strand transfer method
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 485.88, ALogP 4.9, HBA 5, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: MVLFEXABAZSRER-KCTCJIHVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 540.75, ALogP 5.64, HBA 5, HBD 1, PSA 61.6, QED 0.36
Compound (SMILES): Fc1ccc(CN2CCC(CNOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VXIRNZHRQNADGN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 404.53, ALogP 5.35, HBA 3, HBD 1, PSA 24.5, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PAHPPCVLEUXOFZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 478.66, ALogP 5.47, HBA 4, HBD 1, PSA 58.64, QED 0.42
Compound (SMILES): C[C@H]1/C=C\[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ZGZJTXGRYISTHO-ZSWAADIUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity based on the inhibition of [Ca2+] mobilization induced by human SDF-1alpha stimulation through CXCR4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1993.46
Compound (SMILES): NC1=NC2(CCN(C(=O)c3ccsc3)CC2)Nc2cccc(F)c21
InChIKey: FHRCQQIVIJAXMW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 344.42, ALogP 2.65, HBA 5, HBD 2, PSA 70.72, QED 0.84
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)C
InChIKey: ZLIKSOPWGHWESY-ZEQRLZLVSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 481.64, ALogP 3.82, HBA 5, HBD 2, PSA 87.74, QED 0.4
Compound (SMILES): O=c1cc(-c2ccn3c(-c4ccccc4)cnc3c2)ccn1CCCN1CCCCC1
InChIKey: JPWAQYSLKMIFOO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 412.54, ALogP 4.71, HBA 5, HBD 0, PSA 42.54, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)csc2CC(=O)O)cc1
InChIKey: XCNOLPZPOYQZHV-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.46, ALogP 4.25, HBA 4, HBD 1, PSA 71.44, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1)c1ccc[nH]1
InChIKey: PSYQATYJXPGBDC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 200.24, ALogP 1.94, HBA 1, HBD 2, PSA 44.89, QED 0.78
Compound (SMILES): O=C(NCc1cccc(F)c1)c1ccc[nH]1
InChIKey: JUPYWIAXNPUABO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 218.23, ALogP 2.08, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCCCC(=O)O
InChIKey: XVDABPCFDHXLLB-ZXNYFWILSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 624.68, ALogP 2.44, HBA 7, HBD 4, PSA 171.21, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCCC(=O)O
InChIKey: KWCLJFRSRRDUSQ-BXBRYHBFSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 610.66, ALogP 2.05, HBA 7, HBD 4, PSA 171.21, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C)nc1
InChIKey: DRSIHXSBXYQZDQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 415.49, ALogP 4.63, HBA 6, HBD 1, PSA 77.25, QED 0.32
Compound (SMILES): Cn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3cccc(Cl)c3)ccc21
InChIKey: ZMDUZLVDUGTHKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.93, ALogP 5.32, HBA 5, HBD 1, PSA 55.61, QED 0.43
Compound (SMILES): Cn1c(=O)n(C)c2cc(-c3c[nH]nc3-c3ccccc3)ccc21
InChIKey: ROBTXVKYMUGJDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.35, ALogP 2.93, HBA 4, HBD 1, PSA 55.61, QED 0.62
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccccc1F
InChIKey: IUJPCCWWYKTZCX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 383.4, ALogP 4.54, HBA 5, HBD 1, PSA 79.55, QED 0.65
Compound (SMILES): N=C(N)c1ccc(CS)s1
InChIKey: CKSGLTOWMYFVDC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 172.28, ALogP 1.46, HBA 3, HBD 3, PSA 49.87, QED 0.35
Compound (SMILES): C[C@H]1C(=O)c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OC1c1ccc(O)c(O)c1
InChIKey: LLUXQXAZCRDFQO-MSUKOQTKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against purified recombinant integrase by strand transfer in vitro assay (experiment 2)
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 464.42, ALogP -0.02, HBA 11, HBD 8, PSA 197.37, QED 0.28
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@H]1c2ccccc2CC1O)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
InChIKey: WTPLLVRRXBVMAI-UAAHOBDFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.69, ALogP 3.52, HBA 5, HBD 5, PSA 118.89, QED 0.33
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ncccc1OCCOCCOC)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: RCCMQEZQRSVPHX-XDOFTPELSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 752.95, ALogP 3.91, HBA 10, HBD 6, PSA 197.02, QED 0.08
Compound (SMILES): CCc1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIKey: YUIVXGXDQDPZKD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 465.56, ALogP 5.07, HBA 6, HBD 0, PSA 73.02, QED 0.34
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1
InChIKey: XQQZRZPTLJNMLX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 397.39, ALogP 2.95, HBA 9, HBD 2, PSA 148.65, QED 0.45
Compound (SMILES): CCOC(=O)C1CC(=O)C(C(=O)C2CC2)=C(NC(=O)C2CC2)C1
InChIKey: MCVBHVQRKNSHMT-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: In vitro inhibitory concentration required against 4-hydroxyphenylpyruvate dioxygenase (4-HPPD) taken from pig liver
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 1.29, HBA 5, HBD 1, PSA 89.54, QED 0.59
Compound (SMILES): Cc1nc2cc3c(Nc4cccc(Br)c4)ncnc3cc2[nH]1
InChIKey: KCNKSDOEWSRVHK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from human A431 carcinoma cells
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 354.21, ALogP 4.32, HBA 4, HBD 2, PSA 66.49, QED 0.56
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2CCc2ccc3c(c2)OCO3)c1Br
InChIKey: MBZRSMYFGWYSRU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 471.35, ALogP 4.12, HBA 7, HBD 1, PSA 90.66, QED 0.58
Compound (SMILES): C/C(=C1/SC(=S)N(CC(=O)O)C1=O)c1ccc(-c2ccccc2)cc1
InChIKey: ODHNFKPWOWACHA-ATVHPVEESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.47, ALogP 4.03, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: SOLYWHPCUILIER-SXNYVGIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 455.6, ALogP 4.58, HBA 4, HBD 3, PSA 60.52, QED 0.53
Compound (SMILES): CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(OC)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: RPOLGBPKNUMVDY-SXNYVGIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 455.6, ALogP 4.49, HBA 4, HBD 2, PSA 49.52, QED 0.6
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CCC4=C[C@@](O)(C(=O)O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: KESAVSDRFTYUOI-UPDUPAIJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 445.64, ALogP 5.03, HBA 3, HBD 2, PSA 77.84, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)N/N=C/c1ccc(O)cc1O
InChIKey: AQGRVUSIDHAVKU-GDWCLCACSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against purified recombinant integrase by 3'-processing in vitro assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 330.3, ALogP 1.18, HBA 7, HBD 6, PSA 146.77, QED 0.37
Compound (SMILES): N=C(N)c1c[nH]c2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc12
InChIKey: BFSJARPMQDCRGO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor II
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.52, ALogP 3.1, HBA 3, HBD 3, PSA 103.04, QED 0.46
Compound (SMILES): C=CCO[C@@H]1CC[C@@H](/C=C(\C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)C3(O)O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@H]2C)[C@@H](OC)C[C@@H]3C)C[C@H]1O
InChIKey: YXDTYURQOYUKNV-YZYSVRRVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 818.06, ALogP 5.03, HBA 12, HBD 3, PSA 178.36, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC(N)C(=O)c1cccnc1)C(=O)N[C@@H](CCCC(N)C(=O)c1cccnc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC(N)C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: OTOJPFQGHFFSDV-OTSNIRGESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: The negative logarithm of the concentration of antagonist that inhibits 50% of the binding of 125 I-labeled leuprolide to the rat pituitary LHRH receptor
Measurement: Ki = 0.06166 nM (pChEMBL 10.210000038146973)
Descriptors: MW 1591.32
Compound (SMILES): FC(F)(F)c1cccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIKey: FWWHAAGOCFCRFY-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 451.53, ALogP 6.52, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5ccc(Cl)cc5s4)CC3=O)ccc12
InChIKey: JRPADFUIOHVMNC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki >> 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 438.94, ALogP 3.32, HBA 7, HBD 1, PSA 88.24, QED 0.53
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)ccc5[nH]4)CC3)ccc12
InChIKey: JPYJVZVAOCPUHN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki >> 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 407.91, ALogP 3.06, HBA 6, HBD 2, PSA 86.96, QED 0.54
Compound (SMILES): CCCCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C
InChIKey: LYTYYIKVZZVDKE-SVBPBHIXSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 523.72, ALogP 4.99, HBA 5, HBD 2, PSA 87.74, QED 0.29
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cc1
InChIKey: SYBIKAPEJWFEAV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 381.39, ALogP 2.6, HBA 5, HBD 2, PSA 94.51, QED 0.79
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1
InChIKey: GROLIDJOEMLLED-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.4, ALogP 2.46, HBA 5, HBD 2, PSA 94.51, QED 0.81
Compound (SMILES): CSCCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2
InChIKey: IFZDZYMEXBLWFK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 352.44, ALogP 2.25, HBA 6, HBD 2, PSA 79.95, QED 0.82
Compound (SMILES): C/N=C(/N)Nc1ccc(OCCCc2ccccc2)c(-c2ccccc2)c1
InChIKey: IIIZADYKFQXOMP-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.47, ALogP 4.72, HBA 2, HBD 2, PSA 59.64, QED 0.36
Compound (SMILES): N#Cc1c(-c2ccccc2C(=O)[O-])cc(-c2ccccc2O)nc1N.[Na+]
InChIKey: LYFSZYSVSRWUJN-UHFFFAOYSA-M
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 331.33, ALogP 3.27, HBA 5, HBD 3, PSA 120.23, QED 0.68
Compound (SMILES): N#Cc1c(-c2cccc(C(=O)[O-])c2)cc(-c2ccccc2O)nc1N.[Na+]
InChIKey: PLVKZACOWQMCBW-UHFFFAOYSA-M
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.33, ALogP 3.27, HBA 5, HBD 3, PSA 120.23, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCC(=O)OCc1ccccc1
InChIKey: IBPZVDLKMJYZON-KKGVWULHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 686.75, ALogP 3.32, HBA 8, HBD 3, PSA 160.21, QED 0.2
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)ccc5o4)CC3=O)ccc12
InChIKey: FNPPUJYNBUXLTI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 422.88, ALogP 2.85, HBA 7, HBD 1, PSA 101.38, QED 0.54
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(N(C)C)cc2)n1
InChIKey: FJPXRXLMSZWSFX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 389.58, ALogP 4.69, HBA 7, HBD 3, PSA 78.03, QED 0.32
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3c2ccc(F)c3C)C1=O
InChIKey: SFTGOKOOQOOBTH-LFIBNONCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.38, ALogP 1.55, HBA 7, HBD 2, PSA 114.7, QED 0.53
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3cc(OC)ccc32)C1=O
InChIKey: BWILLIXIFFWVRL-SFQUDFHCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.39, ALogP 1.11, HBA 8, HBD 2, PSA 123.93, QED 0.55
Compound (SMILES): CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1O
InChIKey: NNRAQSNXAOYDHG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.41, ALogP 3.47, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCn1ncc(CCc2ccccc2)c1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: LOUCFMTWTFVRPW-GABYNLOESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 582.83, ALogP 6.62, HBA 5, HBD 1, PSA 61.6, QED 0.28
Compound (SMILES): CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2
InChIKey: KVTYWHGIZSCFLG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.52, ALogP 5.55, HBA 7, HBD 3, PSA 130.36, QED 0.22
Compound (SMILES): O=C1Oc2ccccc2C(O)C1C(c1ccccc1)C1C(=O)Oc2ccccc2C1O
InChIKey: KWMIMNUPHMEHAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against purified recombinant integrase by 3'-processing in vitro assay
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 416.43, ALogP 3.31, HBA 6, HBD 2, PSA 93.06, QED 0.5
Compound (SMILES): C[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)C(=O)NO)c1ccccc1
InChIKey: LQPUQCAPJTUCIA-YOEHRIQHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 385.42, ALogP 1.07, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIKey: ZBNNCWJYSTXTKN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 380.45, ALogP 4.81, HBA 4, HBD 1, PSA 63.57, QED 0.46
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4ccccc43)cc1)cn2C(=O)N(C)C
InChIKey: GIZVGESTSUJUKL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 494.55, ALogP 4.9, HBA 7, HBD 0, PSA 86.43, QED 0.26
Compound (SMILES): CCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: JJYVIROBSIPCFM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 360.46, ALogP 3.21, HBA 7, HBD 2, PSA 105.51, QED 0.63
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: ABERAISYKNNXRL-PHYCXYHLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CX3C chemokine receptor 5 from GP120-membrane-based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 622.83, ALogP 7.79, HBA 5, HBD 1, PSA 61.6, QED 0.21
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(-c4cccc5ccccc45)[nH]n3)CC2)[C@@H](c2ccccc2)C1
InChIKey: SFZUCFWFYJJCGY-RJISLUCMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CX3C chemokine receptor 5 from GP120-membrane-based assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 576.79, ALogP 7.16, HBA 4, HBD 2, PSA 72.46, QED 0.23
Compound (SMILES): NNC(=O)c1ccccc1S
InChIKey: HEEFKHNBQNJSOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by 3'-processing method (experiment 1)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 168.22, ALogP 0.58, HBA 3, HBD 3, PSA 55.12, QED 0.25
Compound (SMILES): O=C(NNC(=O)c1ccccc1S)c1ccccc1O
InChIKey: GMKXQIDJHZSYRQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by 3'-processing method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 288.33, ALogP 1.76, HBA 4, HBD 4, PSA 78.43, QED 0.5
Compound (SMILES): CCCCNC1C=C(CO)C(O)C(O)C1O
InChIKey: LIHFRDUKHROKTG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound was tested for inhibitory activity against beta-glucocerebrosidase.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 231.29, ALogP -1.24, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): CCOP(=O)(c1cccs1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: HFCXLBPJFPHTAN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 366.38, ALogP 2.54, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2F)SC1=S
InChIKey: JAIOYVBFXMOSIT-WTKPLQERSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 342.33, ALogP 2.02, HBA 6, HBD 1, PSA 100.75, QED 0.39
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2c[nH]c3cc(-c4ccc(F)cc4)ccc23)cc1
InChIKey: LIKKCTPAIGYZTR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 460.51, ALogP 6.31, HBA 4, HBD 1, PSA 63.57, QED 0.31
Compound (SMILES): CCOP(=O)(c1ccc(N)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: XRIFBRFEZLXEFP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 375.37, ALogP 2.06, HBA 5, HBD 3, PSA 104.89, QED 0.32
Compound (SMILES): CCOP(=O)(c1ccncc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: RLVHPDACJUGNSL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 361.34, ALogP 1.87, HBA 5, HBD 2, PSA 91.76, QED 0.48
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CCC4=C[C@@H](C(=O)O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: SCGSMSRTCYENTL-AXYBADBMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.65, ALogP 5.91, HBA 2, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CCC4=C[C@H](C(=O)O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: SCGSMSRTCYENTL-KJHNSQAJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.65, ALogP 5.91, HBA 2, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): CC(C)(c1ccccc1)c1c[nH]nc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: GHILCKDNBGGCIM-JUERCWOXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 568.81, ALogP 6.66, HBA 4, HBD 2, PSA 72.46, QED 0.3
Compound (SMILES): CCn1ncc(C(=O)c2ccccc2)c1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: RQENQUZYSHUSAF-DEIXXNFJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 582.79, ALogP 6.06, HBA 6, HBD 1, PSA 78.67, QED 0.29
Compound (SMILES): Fc1ccc(CN2CCC(CCNC(c3ccccc3)c3ccccc3)CC2)cc1F
InChIKey: YRINJANLFJZAOU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.55, ALogP 5.95, HBA 2, HBD 1, PSA 15.27, QED 0.48
Compound (SMILES): C/C=C/c1ccc([C@H]2CC3CCC([C@H]2C(=O)OC)N3C)cc1
InChIKey: DCMSQGZJUOFZNO-DKIAHMRJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards serotonin transporter (SERT) by using [3H]paroxetine as radioligand
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C/C=C\c1ccc([C@H]2CC3CCC([C@H]2C(=O)OC)N3C)cc1
InChIKey: DCMSQGZJUOFZNO-REZDNEAFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards serotonin transporter (SERT) by using [3H]paroxetine as radioligand
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8