lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: WMKOFHYQCJBOLA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 411.3, ALogP 5.55, HBA 3, HBD 2, PSA 58.95, QED 0.59
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: FICICJIEUQQPMN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.84, ALogP 5.58, HBA 3, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1
InChIKey: IEKSMUSSYJUQMY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) by thallium flux assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.32, ALogP 4.1, HBA 3, HBD 2, PSA 58.95, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(CC(F)(F)F)n1
InChIKey: XIBSQLDZAQEYFF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 334.25, ALogP 3.68, HBA 3, HBD 2, PSA 58.95, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccc(F)cc2)n1
InChIKey: PLBPWJZVBRBTHU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 346.31, ALogP 4.24, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccn2)n1
InChIKey: IOGLDPYKFHCNMC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.31, ALogP 3.5, HBA 4, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(Cc2ccccc2)n1
InChIKey: FRKCJYHCVRFZIW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.35, ALogP 4.16, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccncc2)n1
InChIKey: JKIMRYPNCLSUKU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.31, ALogP 3.5, HBA 4, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: QTXPHCHEMGIMJO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 390.39, ALogP 5.46, HBA 3, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CC2)nn1-c1ccccc1
InChIKey: WYIBZKHKGMRACH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 354.36, ALogP 4.67, HBA 3, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1
InChIKey: KAVXYMZAMUADJS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.38, ALogP 4.92, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: OVKLTZBQWAZPAV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 368.39, ALogP 5.06, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CCCC2)nn1-c1ccccc1
InChIKey: NTHMQZNUIUQADR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 382.41, ALogP 5.45, HBA 3, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C(F)(F)F)nn1-c1ccccc1
InChIKey: LETAEGQJLBXJDC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.29, ALogP 4.81, HBA 3, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: JSMYZOGJVLHMQJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 368.39, ALogP 4.75, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c1
InChIKey: PZPIHPWBSGLFFH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 332.41, ALogP 4.7, HBA 3, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(C2CC2)nn1-c1ccccc1
InChIKey: ORNBSQGNYDYIMI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 352.83, ALogP 5.05, HBA 3, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(C2CC2)nn1-c1ccccc1
InChIKey: XLGSEAAABNTSNH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.37, ALogP 4.53, HBA 3, HBD 2, PSA 58.95, QED 0.74
Compound (SMILES): CSc1cccc(NC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c1
InChIKey: NNVDXVUCNSMWTQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 364.47, ALogP 5.12, HBA 4, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(-c2ccccc2)n1
InChIKey: WQMWCKSPAXFYMK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.39, ALogP 5.66, HBA 3, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(F)c2)n(-c2ccccc2)n1
InChIKey: XDFLKJCYHLTIAP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.39, ALogP 4.78, HBA 3, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(C(C)C)nn2-c2ccccc2)c1
InChIKey: AMCGZCKPUGVFCK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 334.42, ALogP 4.95, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(C)C)nn2-c2ccccc2)cc1
InChIKey: GIQDBMXBTVQFQH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 334.42, ALogP 4.95, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: LMJZVXHSTCOPTC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.4, ALogP 5.47, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: WLIAKLNGIGCABX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 350.4, ALogP 4.59, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: ARUYFYQYUODUCQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.3, ALogP 5.22, HBA 3, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C3CC3)nn2Cc2ccccc2)cc1
InChIKey: XXUQKPFUJSKBFP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 346.43, ALogP 4.76, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: VOALTWTVGUDUMQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 350.4, ALogP 4.59, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: NPMGQKKNNIBVNX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 384.84, ALogP 5.25, HBA 3, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(Cl)c2)n(Cc2ccccc2)n1
InChIKey: XBTVLQYSJOIOPT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 368.87, ALogP 5.35, HBA 3, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(Cc2ccccc2)n1
InChIKey: YGPDZYXOJUDAIU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 402.42, ALogP 5.72, HBA 3, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(CC3CC3)nn2-c2ccccc2)c1
InChIKey: AQQAHAYQAJHXGR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 346.43, ALogP 4.78, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): NC(=O)[C@@H](CNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: CUGYHXXNQYVEAS-MCWYGUGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 599.73, ALogP 1.83, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): NC(=O)[C@H](CNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: CUGYHXXNQYVEAS-WAGSKXDASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 599.73, ALogP 1.83, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): NC(=O)C[C@@H]1Cc2ccccc2CN1C(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: RYVUUTUKLXLBBO-LSKIVBDYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 611.74, ALogP 2.2, HBA 6, HBD 4, PSA 159.06, QED 0.26
Compound (SMILES): NC(=O)C[C@H](Cc1ccccc1)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: IGVPWMUSZQVDFA-WAGSKXDASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 599.73, ALogP 1.97, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): NC(=O)[C@H](CNC(=O)[C@H](CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)Cc1ccccc1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: FOZRNPBBDQZJHO-WAGSKXDASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 599.73, ALogP 1.69, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1Cl
InChIKey: RITFJLMYNGBSBT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 381.83, ALogP 3.53, HBA 7, HBD 3, PSA 107.14, QED 0.62
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1
InChIKey: YFPTVJXNOYMELX-NTAHQPDNSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.68, ALogP 4.71, HBA 6, HBD 3, PSA 68.62, QED 0.55
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(C3CCCCC3)cs2)cc1
InChIKey: LRTJNSSXHCYTOU-RTWAWAEBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.6, ALogP 4.29, HBA 6, HBD 3, PSA 68.62, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1OC
InChIKey: RWYBOYWYRWWRTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.39, ALogP 1.52, HBA 6, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: FVWAUCWUABIFRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 356.33, ALogP 0.91, HBA 6, HBD 4, PSA 127.17, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1Cl
InChIKey: OUDUVHZHNJCFBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 360.75, ALogP 2.44, HBA 5, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(Nc1cccc(F)c1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: STFNWTMRBYIMLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 314.27, ALogP 1.92, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: KLDKRHZXVJYNGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase associated RNase H extracted from Escherichia coli BL21 (DE3) by microplate reader analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 310.31, ALogP 1.46, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1
InChIKey: UYAGVNVLNUFMKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 324.34, ALogP 1.77, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)c(OC)c1
InChIKey: VEXNNTLYFREDFU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 370.36, ALogP 1.48, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): O=C(NCc1ccc(O)cc1O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: ADWZYGZESODUJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 342.31, ALogP 0.87, HBA 6, HBD 4, PSA 127.17, QED 0.37
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: NHBTVZLLUNMCDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 342.31, ALogP 0.87, HBA 6, HBD 4, PSA 127.17, QED 0.28
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: NFDPBCCIANHJEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase using 32P-5'-TGTGGAAAATCTCTAGCAGT-3' and 5'-ACTGCTAGAGATTTTCCACA-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 328.3, ALogP 1.6, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): O=S1(=O)CC(O)c2ccc(OCc3ccccc3)cc2O1
InChIKey: DVWDORUSQLFFJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 306.34, ALogP 2.02, HBA 5, HBD 1, PSA 72.83, QED 0.88
Compound (SMILES): O=S1(=O)C=Cc2ccc(OCc3ccccc3)cc2O1
InChIKey: IRITYKXXNUMCHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 288.32, ALogP 2.96, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=S1(=O)CCc2ccc(OCc3ccccc3)cc2O1
InChIKey: PEEJNSCCZQCMIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 290.34, ALogP 2.53, HBA 4, HBD 0, PSA 52.6, QED 0.82
Compound (SMILES): O=S1(=O)CCc2ccc(O)cc2O1
InChIKey: LAEKKWABUNOBMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 200.22, ALogP 0.66, HBA 4, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: QKISOARUVMZJSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 278.31, ALogP 0.29, HBA 6, HBD 0, PSA 86.74, QED 0.72
Compound (SMILES): O=S1(=O)CC(O)c2ccc(O)cc2O1
InChIKey: XHZPEFRRQPBHBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 216.21, ALogP 0.15, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: NMWQQXCJOMCYJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 276.29, ALogP 0.72, HBA 6, HBD 0, PSA 86.74, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2ccc(O)cc2O1
InChIKey: CAFMYROGFUAKMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 198.2, ALogP 1.09, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): COc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: FJVKKCZTNRYTJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 9960 nM (pChEMBL 5)
Descriptors: MW 212.23, ALogP 1.39, HBA 4, HBD 0, PSA 52.6, QED 0.66
Compound (SMILES): COc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: XDDWGQLYYBIFHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 214.24, ALogP 0.96, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): CC(=O)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: HMLXTHOWRLWCMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 1675 nM (pChEMBL 5.78000020980835)
Descriptors: MW 242.25, ALogP 0.88, HBA 5, HBD 0, PSA 69.67, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: LDFICSNAQJIMKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 352.8, ALogP 2.75, HBA 5, HBD 0, PSA 69.67, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1Br)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: MZEPASVDHPQJEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.25, ALogP 2.86, HBA 5, HBD 0, PSA 69.67, QED 0.45
Compound (SMILES): CC(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: UCVDYONFYVVGJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 240.24, ALogP 1.3, HBA 5, HBD 0, PSA 69.67, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: ADCUURKSMOIEGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 350.78, ALogP 3.18, HBA 5, HBD 0, PSA 69.67, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1Br)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: YYTIYHOTAWNLMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial carbonic anhydrase 5a after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.23, ALogP 3.29, HBA 5, HBD 0, PSA 69.67, QED 0.45
Compound (SMILES): CSCC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: VPFSCTXNTBOTFE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 304.29, ALogP 4.44, HBA 2, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CCSCC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: YLCDOWWZEWUKRA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 318.31, ALogP 4.83, HBA 2, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CS(=O)(=O)CC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: RPURJJSUIZKBOK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.28, ALogP 3.12, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: ITKQJLPIARUDPX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 302.2, ALogP 3.25, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCOC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: PSMAIUZEWLCYGR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 316.23, ALogP 3.64, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CN(C)OC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: OFVYRZBLIGHUKA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 331.24, ALogP 3.1, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: YROYMUJBXFJCBF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 286.2, ALogP 3.67, HBA 2, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): CCC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: NSTTWNJKAWCIFK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 300.23, ALogP 4.06, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCCC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: PFPDWJWOZCMTIS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 314.26, ALogP 4.45, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COCC(c1ccc2ccccc2c1)C1CCNCC1.Cl
InChIKey: AQLYDOOFZXWOAC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 269.39, ALogP 3.57, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COCC(c1cccc(Cl)c1)C1CCNCC1.Cl
InChIKey: HJKCBQAEYYPLHW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 253.77, ALogP 3.07, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COCC(c1ccc(Cl)cc1)C1CCNCC1.Cl
InChIKey: PXYULNPULNZYHU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 253.77, ALogP 3.07, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COCC(c1ccc(F)c(Cl)c1)C1CCNCC1.Cl
InChIKey: DBZNPAHUGJSVMH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 271.76, ALogP 3.21, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@H](c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: PLAKLZGCXGCZCY-YDALLXLXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 288.22, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@@H](c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: PLAKLZGCXGCZCY-UTONKHPSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 288.22, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: YYWIEWLZZQPVRT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 258.19, ALogP 4.1, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Cl.OCC(c1ccc(Cl)c(Cl)c1)C1CCNCC1
InChIKey: UMJOPAHCVSNVNC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 274.19, ALogP 3.07, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): COCC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: PLAKLZGCXGCZCY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 288.22, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CCOCC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: DEYDFIXCTXWVHT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 302.25, ALogP 4.11, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): C=CCCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC)cc21
InChIKey: KNUQXNGMAGESQG-RWSKJCERSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 530.75, ALogP 6.15, HBA 4, HBD 3, PSA 70.59, QED 0.19
Compound (SMILES): C=CCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: FMERUWXQZUKUAL-RWSKJCERSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 559.8, ALogP 6.18, HBA 5, HBD 3, PSA 83.48, QED 0.19
Compound (SMILES): C=CCc1cccc(C[C@H](NC(=O)c2cc(Br)c(=O)n(CC=C)c2)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c1
InChIKey: PEQBGUDOXPVUBM-OWHBQTKESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 660.65, ALogP 5.83, HBA 6, HBD 3, PSA 92.59, QED 0.2
Compound (SMILES): C=CCc1cccc(C[C@H](NC(=O)c2cc(-c3ccccn3)c(=O)n(CC=C)c2)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c1
InChIKey: IFYMCHZGKHNAPX-AGSXMJPOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 658.84, ALogP 6.13, HBA 7, HBD 3, PSA 105.48, QED 0.14
Compound (SMILES): C=CCc1cccc(C[C@H](NC(=O)c2cc(N3CCCC3)c(=O)n(CC=C)c2)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c1
InChIKey: QNIIVMQBRZCEHX-IXQHYERASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 650.86, ALogP 5.66, HBA 7, HBD 3, PSA 95.83, QED 0.2
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCC(=O)N1)CC1(CCC1)O2
InChIKey: NBQYLPUAIAOJMA-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.66, ALogP 4.79, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2
InChIKey: NUISAGYICVEVAE-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 490.69, ALogP 5.18, HBA 4, HBD 3, PSA 70.59, QED 0.54
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCCC(=O)N1)CC1(CCC1)O2
InChIKey: QPAQZVPVDCXNCF-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 504.72, ALogP 5.57, HBA 4, HBD 3, PSA 70.59, QED 0.5
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2
InChIKey: BZWOXVWMNGPFPN-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 533.76, ALogP 5.6, HBA 5, HBD 3, PSA 83.48, QED 0.47
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
InChIKey: LCSGKLXXIKDHLA-OIFRRMEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 555.72, ALogP 4.49, HBA 6, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(cc(-c4ccccn4)c3=O)C(=O)N1)CC1(CCC1)O2
InChIKey: DSMMKQOEZAECLV-PUPDPRJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 632.8, ALogP 5.55, HBA 7, HBD 3, PSA 105.48, QED 0.26
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(cc(N4CCCC4)c3=O)C(=O)N1)CC1(CCC1)O2
InChIKey: NNIPUJZFEKQESE-VDCPHJTRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 624.83, ALogP 5.09, HBA 7, HBD 3, PSA 95.83, QED 0.35
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
InChIKey: BLWNAMGVEGTJBM-RWSKJCERSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 598.79, ALogP 4.91, HBA 7, HBD 3, PSA 105.48, QED 0.39
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
InChIKey: LKMMYWNVZOCACV-OIFRRMEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 584.76, ALogP 4.52, HBA 7, HBD 3, PSA 105.48, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1)c1cc(N2CCCC2=O)c(=O)n(C2CCCC2)c1
InChIKey: QKLJNYJRYSKKKP-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 610.68, ALogP 4.6, HBA 6, HBD 3, PSA 103.67, QED 0.29
Compound (SMILES): C=CCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC)cc21
InChIKey: MJRQGMBREBIHCB-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 502.7, ALogP 5.37, HBA 4, HBD 3, PSA 70.59, QED 0.32
Compound (SMILES): C=CCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC)cc21
InChIKey: GFLGTJARAXRARU-OIFRRMEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 516.73, ALogP 5.76, HBA 4, HBD 3, PSA 70.59, QED 0.22
Compound (SMILES): CN(C)CCNCCNc1ccc2c3c(cccc13)C(=O)N(C)C2=O
InChIKey: RNJZBFCKSYWVBR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 1.63, HBA 5, HBD 2, PSA 64.68, QED 0.59
Compound (SMILES): CCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: UCCNPKCKOIQIAD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 2.02, HBA 5, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): CCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: IKXSHOOFJBVKNK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.51, ALogP 2.8, HBA 5, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): CCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: PDNHJKLSBCGGCT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.56, ALogP 3.58, HBA 5, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): O=S(=O)(O)c1ccc(O)c2ncccc12
InChIKey: LGDFHDKSYGVKDC-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Sprague-Dawley rat liver COMT after 10 mins using 0.05 uCi [14CH3]-SAM as substrate
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 225.22, ALogP 1.19, HBA 4, HBD 2, PSA 87.49, QED 0.71
Compound (SMILES): Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12
InChIKey: UILBRGJXTHWQSN-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.74, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.92
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@H]1O
InChIKey: AWJJLYZBWRIBCZ-UGTJMOTHSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924C3
Assay: Competitive-inhibition of Wistar rat NPP1 using p-Nph-5'-TMP as substrate measured after 5 mins by UPLC method
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 715.4, ALogP 1.47, HBA 16, HBD 6, PSA 302.27, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: VPVRYPAYFDGMSE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.83, ALogP 7.48, HBA 5, HBD 2, PSA 64.68, QED 0.12
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@@H]3CCc4ccccc43)C2=O)cc(OC)c1
InChIKey: VUCMAAXWLOSQPX-VAVYLYDRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at estrogen receptor beta (unknown origin) by NH Pro assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 500.55, ALogP 3.97, HBA 6, HBD 1, PSA 94.17, QED 0.47
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccc(F)cc2)(C(=O)NCc2ccc(Cl)c(Cl)c2)C1=O
InChIKey: SHDQDQHJLOHYOY-PVPMGCCUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at estrogen receptor beta (unknown origin) by NH Pro assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 533.36, ALogP 5.61, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccc(F)cc2)cc1
InChIKey: LHBNHOJSKBVYIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic carbonic anhydrase 1 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1239.2 nM (pChEMBL 5.909999847412109)
Descriptors: MW 352.41, ALogP 2.25, HBA 4, HBD 1, PSA 80.47, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccccc2Cl)cc1
InChIKey: ZFAQTOYSVLYBOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic carbonic anhydrase 1 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 736.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 368.87, ALogP 2.77, HBA 4, HBD 1, PSA 80.47, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2cccc(Cl)c2)cc1
InChIKey: FLPZRTQZDDNBOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic carbonic anhydrase 1 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 838.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 368.87, ALogP 2.77, HBA 4, HBD 1, PSA 80.47, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccc(Cl)cc2)cc1
InChIKey: FXGQQWNPCXEEJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic carbonic anhydrase 1 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 742.3 nM (pChEMBL 6.130000114440918)
Descriptors: MW 368.87, ALogP 2.77, HBA 4, HBD 1, PSA 80.47, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccccc2Br)cc1
InChIKey: HOIHVJJCEPDSAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic carbonic anhydrase 1 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 936.4 nM (pChEMBL 6.03000020980835)
Descriptors: MW 413.32, ALogP 2.88, HBA 4, HBD 1, PSA 80.47, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2cccc(Br)c2)cc1
InChIKey: XBZFCFJWCTVVAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic carbonic anhydrase 1 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1247.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 413.32, ALogP 2.88, HBA 4, HBD 1, PSA 80.47, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccc(Br)cc2)cc1
InChIKey: XODUFPOLWYVYRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic carbonic anhydrase 1 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1112.5 nM (pChEMBL 5.949999809265137)
Descriptors: MW 413.32, ALogP 2.88, HBA 4, HBD 1, PSA 80.47, QED 0.84