lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(CC(=O)O)cc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)c1
InChIKey: LYNRZWODOXOKCD-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1F
InChIKey: VOARYSGSCSJFJB-IBGZPJMESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.49, ALogP 4.29, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: VJRYDTORUXFXST-IBGZPJMESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.95, ALogP 4.8, HBA 5, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
InChIKey: UQHKLJCYYLWRGF-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.37, ALogP 5.15, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3F)c(Cl)c2)Oc2ccccc21
InChIKey: NYJIUFYVDCEUIV-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.91, ALogP 4.63, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): COc1ccc(Cc2nccc3cc(OCCF)c(OC)cc23)cc1F.O=C(O)C(=O)O
InChIKey: WCKMSFNPVFDJKC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.37, ALogP 4.33, HBA 4, HBD 0, PSA 40.58, QED 0.63
Compound (SMILES): COc1ccc(Cc2nccc3cc(OCCF)c(OC)cc23)cc1C.O=C(O)C(=O)O
InChIKey: YIPKYYGOQYRLNA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of PDE3B assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 355.41, ALogP 4.5, HBA 4, HBD 0, PSA 40.58, QED 0.63
Compound (SMILES): COc1cc2ccnc(Cc3ccc(OC)c(OCCF)c3)c2cc1OC.O=C(O)C(=O)O
InChIKey: GSHGWJGHTLCIDR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of PDE3B assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.41, ALogP 4.2, HBA 5, HBD 0, PSA 49.81, QED 0.59
Compound (SMILES): COc1cc2ccnc(Cc3ccc(OCCF)c(OC)c3)c2cc1OC.O=C(O)C(=O)O
InChIKey: DBRVTFPQWYWJMY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of PDE3B assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 371.41, ALogP 4.2, HBA 5, HBD 0, PSA 49.81, QED 0.59
Compound (SMILES): COc1cc2ccnc(Cc3ccc(OCCOCCF)c(OC)c3)c2cc1OC.O=C(O)C(=O)O
InChIKey: AEMDZDYBQVQFFL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of PDE3B assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.46, ALogP 4.22, HBA 6, HBD 0, PSA 59.04, QED 0.44
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1.O=C(O)C(=O)O
InChIKey: APPGRRPQVWDLLC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.37, ALogP 3.85, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)ccc2c1
InChIKey: CGNIKISUVFSKGJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.3, ALogP 3.79, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): Nc1nc2ccccc2cc1CCC(=O)NCC1CCCCC1
InChIKey: YOUIXYWUUXULRM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 311.43, ALogP 3.45, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ncc(F)cc1F)c1ccccc1
InChIKey: PIHRJUVRNRHPAG-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using DEF substrate
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.44, ALogP 4.64, HBA 4, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): Cl.NC1CCc2c(Cl)cccc2CC1=O
InChIKey: LRPNIRNUDXRQPJ-UHFFFAOYSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of Aeromonas proteolytica aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.68, ALogP 1.73, HBA 2, HBD 1, PSA 43.09, QED 0.66
Compound (SMILES): Cl.NC1CCc2c(Br)cccc2CC1=O
InChIKey: LMXMZSXUJZMOTG-UHFFFAOYSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of Aeromonas proteolytica aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 254.13, ALogP 1.83, HBA 2, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): Cl.NC1CCc2c(cccc2-c2ccccc2)CC1=O
InChIKey: IPJRIGDAVCNVJG-UHFFFAOYSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of Aeromonas proteolytica aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 251.33, ALogP 2.74, HBA 2, HBD 1, PSA 43.09, QED 0.79
Compound (SMILES): Cl.NC1CCc2cccc(-c3ccccc3)c2CC1=O
InChIKey: QDLPFXRBZXAZRL-UHFFFAOYSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of Aeromonas proteolytica aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.33, ALogP 2.74, HBA 2, HBD 1, PSA 43.09, QED 0.79
Compound (SMILES): Cl.NC1CCc2c(-c3ccccc3)ccc(Br)c2CC1=O
InChIKey: BENWNJKEKQTLAV-UHFFFAOYSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of Aeromonas proteolytica aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 330.23, ALogP 3.5, HBA 2, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): Cl.NC1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O
InChIKey: VOSMOKNHAQQSQA-UHFFFAOYSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of Aeromonas proteolytica aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 330.23, ALogP 3.5, HBA 2, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): Cl.NC1CCc2c(Br)ccc(Br)c2CC1=O
InChIKey: HIAINKNBOUVRET-UHFFFAOYSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of Aeromonas proteolytica aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 333.02, ALogP 2.6, HBA 2, HBD 1, PSA 43.09, QED 0.74
Compound (SMILES): Cl.NC1CCc2c(-c3ccccc3)ccc(-c3ccccc3)c2CC1=O
InChIKey: JKBTZEMTHJZUOH-UHFFFAOYSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of Aeromonas proteolytica aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 327.43, ALogP 4.41, HBA 2, HBD 1, PSA 43.09, QED 0.71
Compound (SMILES): Cl.NC1CCc2ccc3ccccc3c2CC1=O
InChIKey: PKGGNEQKRMTVRT-UHFFFAOYSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of Aeromonas proteolytica aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 225.29, ALogP 2.22, HBA 2, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): Cl.NC1CCc2c(ccc3ccccc23)CC1=O
InChIKey: LHPXFYXAPSYILM-UHFFFAOYSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of Aeromonas proteolytica aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 225.29, ALogP 2.22, HBA 2, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): CC(C)CCc1c(OCCCCCCC(=O)NO)ccc(CCC(=O)NO)c1O
InChIKey: UQMPTGLAYDPERB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 using Boc-Lys(TFA)-AMC as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.51, ALogP 3.25, HBA 6, HBD 5, PSA 128.12, QED 0.18
Compound (SMILES): CC(C)CCc1c(OCCCCCCCC(=O)NO)ccc(CCC(=O)NO)c1O
InChIKey: CHQKSRGYKLCECS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 using Boc-Lys(TFA)-AMC as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 3.64, HBA 6, HBD 5, PSA 128.12, QED 0.17
Compound (SMILES): CC(C)CCc1c(OCCCCCCC(=O)NO)ccc2ccc(=O)oc12
InChIKey: KEVRYVQWWIUOTN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 using Boc-Lys(TFA)-AMC as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 4.22, HBA 5, HBD 2, PSA 88.77, QED 0.27
Compound (SMILES): CC(C)CCc1c(OCCCCCCC(=O)NO)ccc2c1OC(=O)CC2
InChIKey: LNONTANPNYDPKB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 using Boc-Lys(TFA)-AMC as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.48, ALogP 3.96, HBA 5, HBD 2, PSA 84.86, QED 0.2
Compound (SMILES): Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIKey: NCRYSHBHDZWERB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 434.91, ALogP 4.53, HBA 6, HBD 2, PSA 97.97, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncsc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: KUFZSPXXONLZCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.89, ALogP 4.95, HBA 5, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): CC(=O)Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
InChIKey: FHOXICOTPQTJOQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.88, ALogP 3.34, HBA 7, HBD 2, PSA 118.35, QED 0.44
Compound (SMILES): Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
InChIKey: FPJNXVCSICMXRJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.84, ALogP 2.97, HBA 7, HBD 2, PSA 115.27, QED 0.49
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccn3n2)cnc1Cl)c1ccc(F)cc1
InChIKey: WEIYGNUYMJRNTA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.83, ALogP 3.38, HBA 6, HBD 1, PSA 89.25, QED 0.53
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
InChIKey: XNIJHVMYDIVRJQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 459.89, ALogP 3.95, HBA 6, HBD 2, PSA 105.46, QED 0.44
Compound (SMILES): Nc1cn2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
InChIKey: ABCZKUIDXGHMIH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 417.85, ALogP 3.57, HBA 6, HBD 2, PSA 102.38, QED 0.49
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccn3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DNCWCPDSMUNNAM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 402.84, ALogP 3.99, HBA 5, HBD 1, PSA 76.36, QED 0.52
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2[nH]1
InChIKey: VMOWYZQEUZXDFM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 459.89, ALogP 4.18, HBA 5, HBD 3, PSA 116.84, QED 0.39
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
InChIKey: PFHJLTOLXWXCJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 425.42, ALogP 2.65, HBA 6, HBD 3, PSA 126.07, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
InChIKey: VYNISSRXDZYNKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.87, ALogP 3.16, HBA 6, HBD 3, PSA 126.07, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F
InChIKey: LVJGJCRNAGZHGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 394.4, ALogP 3.25, HBA 4, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F
InChIKey: MXGREGDECHMGEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 410.86, ALogP 3.76, HBA 4, HBD 3, PSA 103.95, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1C
InChIKey: UZNMCRBWAKHTDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 390.44, ALogP 3.41, HBA 4, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ncc3c2)c1F
InChIKey: KTMFWXLIFRKSSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human A375 cells after 1 hr by fluorescence analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 395.39, ALogP 2.64, HBA 5, HBD 3, PSA 116.84, QED 0.59
Compound (SMILES): O=C(Cc1ccc(F)c2cnccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: OOXCRLOLUWLQCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.28, ALogP 4.16, HBA 5, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): O=C(Cc1cccc2ncc(F)cc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: HDGJMVJJOYGVSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 432.28, ALogP 4.16, HBA 5, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): O=C(Cc1cc(F)cc2ncccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: NJZPPBSOOUXHEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.28, ALogP 4.16, HBA 5, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): O=C(Cc1cccc2ncc(C(F)(F)F)cc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: FXBNFLKLXHFULB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 482.29, ALogP 5.04, HBA 5, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc2ncccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: ZYPRSWQPKLBUQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 482.29, ALogP 5.04, HBA 5, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)c2ncccc12)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: RLMPNZZDUJOQQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.83, ALogP 4.93, HBA 5, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: JIQMILPCZGXYEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 433.29, ALogP 2.61, HBA 6, HBD 2, PSA 103.87, QED 0.66
Compound (SMILES): N#Cc1csc(NC(=O)CN2C(=O)CCc3ncccc32)c1-c1ncn[nH]1
InChIKey: ZZGXJNUHZVCAOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.4, ALogP 1.72, HBA 7, HBD 2, PSA 127.66, QED 0.71
Compound (SMILES): O=C(Cn1c(=O)ccc2cnccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: UJLHONOXXNLUDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.27, ALogP 2.64, HBA 7, HBD 2, PSA 105.56, QED 0.52
Compound (SMILES): O=C(Cn1c(=O)ccc2cnc(C(F)(F)F)cc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: YSSREBGNECUESU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 499.27, ALogP 3.66, HBA 7, HBD 2, PSA 105.56, QED 0.45
Compound (SMILES): O=C(Cn1c(=O)ccc2nc(C(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: UCRSZQFDYBPHLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 499.27, ALogP 3.66, HBA 7, HBD 2, PSA 105.56, QED 0.45
Compound (SMILES): O=C(Cn1c(=O)ccn2nccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: LMZRJJTWTQNOEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 420.25, ALogP 1.74, HBA 8, HBD 2, PSA 109.97, QED 0.52
Compound (SMILES): O=C(Cn1c(=O)ccn2nc(C(F)(F)F)cc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: SYSMFXCWULAWTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 488.25, ALogP 2.76, HBA 8, HBD 2, PSA 109.97, QED 0.46
Compound (SMILES): O=C(Cn1c(=O)ccc2cc(F)c(F)cc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: TXUPRVNNKMSBLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.27, ALogP 3.53, HBA 6, HBD 2, PSA 92.67, QED 0.48
Compound (SMILES): O=C(Cn1c(=O)ccc2cc(C(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: CRWXJGJNJZPMRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498.28, ALogP 4.27, HBA 6, HBD 2, PSA 92.67, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)ccc2ccc(C(F)(F)F)cc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: UBEKWKCSOKGROP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 498.28, ALogP 4.27, HBA 6, HBD 2, PSA 92.67, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)ccc2c(C(F)(F)F)cccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: PHDVAWAUKMHEJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 498.28, ALogP 4.27, HBA 6, HBD 2, PSA 92.67, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)ccc2cc(OC(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: BZKOXELLQJFKSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 514.28, ALogP 4.15, HBA 7, HBD 2, PSA 101.9, QED 0.42
Compound (SMILES): O=C(Cn1c(=O)ccc2ccc(OC(F)(F)F)cc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: VFFOCQZCDTURBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 514.28, ALogP 4.15, HBA 7, HBD 2, PSA 101.9, QED 0.42
Compound (SMILES): N#Cc1ccc2c(ccc(=O)n2CC(=O)Nc2scc(Br)c2-c2ncn[nH]2)c1
InChIKey: KBJSPAOJLUYMQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.3, ALogP 3.12, HBA 7, HBD 2, PSA 116.46, QED 0.49
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CC(=O)Nc3scc(Br)c3-c3ncn[nH]3)c2c1
InChIKey: NKUVBRQPLJOWBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.3, ALogP 3.12, HBA 7, HBD 2, PSA 116.46, QED 0.49
Compound (SMILES): O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1ncco1
InChIKey: AEIKXFACENTHCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 433.29, ALogP 3.48, HBA 6, HBD 1, PSA 88.33, QED 0.68
Compound (SMILES): O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1nccs1
InChIKey: IUGSVSMCSCKMLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 449.36, ALogP 3.95, HBA 6, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2[nH]1
InChIKey: PVWVKEGLRZSIHY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 417.85, ALogP 3.8, HBA 5, HBD 3, PSA 113.76, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nc[nH]c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DCYHRPCQNLKFKP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 402.84, ALogP 4.22, HBA 4, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2o1
InChIKey: QFGPLNAQFOAOAP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.87, ALogP 4.44, HBA 6, HBD 2, PSA 114.19, QED 0.43
Compound (SMILES): Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2o1
InChIKey: SMTOUMSBNIEJMF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 418.84, ALogP 4.07, HBA 6, HBD 2, PSA 111.11, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncoc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: KGYDMLAVYYPELU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 403.82, ALogP 4.48, HBA 5, HBD 1, PSA 85.09, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncn3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: STJNRLBCPHBSSZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 403.83, ALogP 3.38, HBA 6, HBD 1, PSA 89.25, QED 0.53
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3sncc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: HUCJJEYDZOJTRN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 419.89, ALogP 4.95, HBA 5, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(Br)c3c2)c1F
InChIKey: HLDIRQFSCNLEAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 474.29, ALogP 3.4, HBA 5, HBD 3, PSA 116.84, QED 0.51
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C)c3c2)c1F
InChIKey: CBXIJKOGNDCLDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.42, ALogP 2.95, HBA 5, HBD 3, PSA 116.84, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(Br)c3c2)c1F
InChIKey: NBQINCNBHMKBQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human A375 cells after 1 hr by fluorescence analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 473.3, ALogP 4.01, HBA 4, HBD 3, PSA 103.95, QED 0.5
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(C)c3c2)c1F
InChIKey: FGNXBGMZHTWQEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 408.43, ALogP 3.55, HBA 4, HBD 3, PSA 103.95, QED 0.58
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: NBJILRZVNWFATM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.61, ALogP 3.82, HBA 7, HBD 1, PSA 96.62, QED 0.58
Compound (SMILES): CC(C)(CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1)N1CCOCC1
InChIKey: KCOABXIIPCULGW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 464.57, ALogP 3.28, HBA 7, HBD 1, PSA 96.62, QED 0.62
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: KBMUERZJSPYVEJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 504.64, ALogP 4.21, HBA 7, HBD 1, PSA 96.62, QED 0.56
Compound (SMILES): O=C(NCC1(N2CCCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: IUSWRJCQTWVTKR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 474.61, ALogP 4.58, HBA 6, HBD 1, PSA 87.39, QED 0.58
Compound (SMILES): Cn1cnc(-c2c(Br)csc2NC(=O)CN2C(=O)CCc3ncccc32)n1
InChIKey: RDFFZPKZBXFQEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.32, ALogP 2.62, HBA 7, HBD 1, PSA 93.01, QED 0.66
Compound (SMILES): N#Cc1csc(NC(=O)CN2C(=O)CCc3ncccc32)c1-c1nccs1
InChIKey: HWQRBIQRGAZWGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 395.47, ALogP 3.06, HBA 7, HBD 1, PSA 98.98, QED 0.73
Compound (SMILES): N#Cc1csc(NC(=O)Cn2c(=O)ccc3cc(C(F)(F)F)ccc32)c1-c1ncco1
InChIKey: ZLFCYABKBKXJOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 444.39, ALogP 4.25, HBA 7, HBD 1, PSA 100.92, QED 0.51
Compound (SMILES): N#Cc1csc(NC(=O)Cn2c(=O)ccc3cc(C(F)(F)F)ccc32)c1-c1nccs1
InChIKey: ACDQVXJNZDLXFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 460.46, ALogP 4.72, HBA 7, HBD 1, PSA 87.78, QED 0.48
Compound (SMILES): N#Cc1csc(NC(=O)Cn2c(=O)ccc3cc(C(F)(F)F)ccc32)c1-c1cscn1
InChIKey: IRABIGXKJCMNIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.46, ALogP 4.72, HBA 7, HBD 1, PSA 87.78, QED 0.48
Compound (SMILES): CC(C)C[C@@H](NC(=O)CNC(=O)CNC(=O)CCCNC(=O)c1ccc(-c2n[nH]c3ccccc23)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(N)=O)[C@H](C)O)[C@H](C)O
InChIKey: CNCRSTLIDKAAEX-VBFHNQMDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Competitive inhibition of JNK1 using ATF2 substrate by Lineweaver-Burk analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 2725.18
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(Cc3ccc(F)cc3)C[C@@H]2O)CC1
InChIKey: MIOMZHKUIQMOIR-GOTSBHOMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 414.5, ALogP 3.49, HBA 4, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4ccc(F)cc4)C[C@@H]3O)CC2)cc1
InChIKey: UIWSYEZPNUYTKA-ZEQRLZLVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 1489 nM (pChEMBL 5.829999923706055)
Descriptors: MW 426.53, ALogP 3.36, HBA 5, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): O=C(NCC1(N2CCCCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: NNZRXHOSQOATNW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 488.64, ALogP 4.97, HBA 6, HBD 1, PSA 87.39, QED 0.55
Compound (SMILES): CCN(CC)C1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1
InChIKey: CMRWSKARFINBQJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 476.63, ALogP 4.83, HBA 6, HBD 1, PSA 87.39, QED 0.53
Compound (SMILES): CN(C)C1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1
InChIKey: SQWOELHNEXCBOD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 448.57, ALogP 4.05, HBA 6, HBD 1, PSA 87.39, QED 0.63
Compound (SMILES): CCNC1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1
InChIKey: CDBHWBWRISTEBO-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 448.57, ALogP 4.1, HBA 6, HBD 2, PSA 96.18, QED 0.59
Compound (SMILES): CC(C)N1CCCC1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: DRWUWKNCGVEWML-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 448.57, ALogP 4.05, HBA 6, HBD 1, PSA 87.39, QED 0.63
Compound (SMILES): O=C(NC1CCC(F)(F)CC1)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: PEMTWAKHOMWYRY-UHFFFAOYSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.47, ALogP 3.69, HBA 6, HBD 1, PSA 87.39, QED 0.67
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cccc23)n[nH]1
InChIKey: NOHJLJNUPONZRF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.49, ALogP 4, HBA 7, HBD 3, PSA 100, QED 0.45
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CCN4CCCCC4)cc23)n[nH]1
InChIKey: UNGUWAMCUZJLAS-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to Aurora C kinase catalytic domain by competitive binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 559.7, ALogP 4.82, HBA 9, HBD 4, PSA 132.34, QED 0.22
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCOCC4)cc23)n[nH]1
InChIKey: DQRVOAFQMMLWCP-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to Aurora C kinase catalytic domain by competitive binding assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 547.65, ALogP 3.27, HBA 10, HBD 4, PSA 141.57, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCCC4)cc23)n[nH]1
InChIKey: QFOMGFNHXREHSV-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to Aurora C kinase catalytic domain by competitive binding assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 531.65, ALogP 4.04, HBA 9, HBD 4, PSA 132.34, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCC[C@@H]4CO)cc23)n[nH]1
InChIKey: LSEOXFVSQOHSDK-HXUWFJFHSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to Aurora C kinase catalytic domain by competitive binding assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 561.67, ALogP 3.4, HBA 10, HBD 5, PSA 152.57, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)C(=O)N4CCN(C)CC4)cc23)n[nH]1
InChIKey: SCMPDMAJYNSKMW-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to Aurora C kinase catalytic domain by competitive binding assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 574.67, ALogP 2.72, HBA 10, HBD 4, PSA 152.65, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CNC4CC4)cc3)nn3cccc23)n[nH]1
InChIKey: FIAJCYVGOYDLFU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 434.53, ALogP 3.35, HBA 8, HBD 4, PSA 112.03, QED 0.34
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CNC4CCCC4)cc3)nn3cccc23)n[nH]1
InChIKey: QKYQHNYADWTLSP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 462.58, ALogP 4.13, HBA 8, HBD 4, PSA 112.03, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCOCC4)cc3)nn3cccc23)n[nH]1
InChIKey: UFATYBRKMMRKGA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.56, ALogP 2.93, HBA 9, HBD 3, PSA 112.47, QED 0.38
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN(C)C)cc3)nn3cccc23)n[nH]1
InChIKey: GFWYLCYLWSMJSC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.52, ALogP 3.16, HBA 8, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: HOCURELMRBRHRJ-KRWDZBQOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.58, ALogP 3.05, HBA 9, HBD 4, PSA 123.47, QED 0.3
Compound (SMILES): COc1cc(Nc2ncc3ccc(-c4ccccc4)n3n2)cc(OC)c1OC
InChIKey: NRQSCGVAXSQZCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 376.42, ALogP 4.17, HBA 7, HBD 1, PSA 69.91, QED 0.54
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12
InChIKey: LLSXHTXXTKDPRH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.51, ALogP 3.9, HBA 7, HBD 1, PSA 57.93, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)CC1
InChIKey: XFXOOLLVYYZWQL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.62, ALogP 3.29, HBA 8, HBD 1, PSA 86.08, QED 0.44