lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1cccs1)c1sccc12
InChIKey: DOPDXKJFMWROQC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.54, ALogP 3.85, HBA 9, HBD 1, PSA 89.25, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1
InChIKey: NZDJCRQWLQBKCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 441.56, ALogP 4.15, HBA 9, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCC1CCCO1)c1sccc12
InChIKey: FNIXTLLXGNHQRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.95, ALogP 3.42, HBA 9, HBD 1, PSA 98.48, QED 0.5
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCc1ccco1)c1sccc12
InChIKey: SZJGJPURNNNBRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.91, ALogP 4.03, HBA 9, HBD 1, PSA 102.39, QED 0.44
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCc1cccs1)c1sccc12
InChIKey: RNXSHTHFCLDSHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.98, ALogP 4.5, HBA 9, HBD 1, PSA 89.25, QED 0.41
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NC(C)C)c2sccc23)c1
InChIKey: TZKAXVMSVDWDPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 401.52, ALogP 3.61, HBA 8, HBD 1, PSA 89.25, QED 0.56
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCc1cccnc1)c1sccc12
InChIKey: IJFVEGGGPIVAMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 456.94, ALogP 3.83, HBA 9, HBD 1, PSA 102.14, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCC1CCCO1)c1sccc12
InChIKey: UWAOFCDQBWBLQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 449.95, ALogP 3.42, HBA 9, HBD 1, PSA 98.48, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccco1)c1sccc12
InChIKey: KXRDUNMKTLNNRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 445.91, ALogP 4.03, HBA 9, HBD 1, PSA 102.39, QED 0.44
Compound (SMILES): COCCCNc1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccsc12
InChIKey: VVTXLZAHQASDJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.54, ALogP 3.24, HBA 9, HBD 1, PSA 98.48, QED 0.45
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCCc2ccccc2)c2sccc23)c1
InChIKey: NQCDANBJAVNUFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 463.59, ALogP 4.44, HBA 8, HBD 1, PSA 89.25, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NCC1CCCO1)c1sccc12
InChIKey: KSMXLUNYBRUUNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 494.4, ALogP 3.53, HBA 9, HBD 1, PSA 98.48, QED 0.45
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2sccc23)c1
InChIKey: SGDPQMGQKUZDHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 443.55, ALogP 3.38, HBA 9, HBD 1, PSA 98.48, QED 0.5
Compound (SMILES): CN1CCN(c2cccc(-c3cc(-c4ccc(F)cc4O)nc(NC(=O)c4ccco4)c3C#N)c2)CC1
InChIKey: HKKZYFOWBDIXIQ-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.53, ALogP 4.73, HBA 7, HBD 2, PSA 105.63, QED 0.41
Compound (SMILES): CCN1CCN(c2cccc(-c3cc(-c4ccc(F)cc4O)nc(NC(=O)c4ccco4)c3C#N)c2)CC1
InChIKey: JFEAGZFSEPIRLF-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 511.56, ALogP 5.12, HBA 7, HBD 2, PSA 105.63, QED 0.37
Compound (SMILES): N#Cc1c(-c2cccc(CN3CCNCC3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1.O=C(O)C(F)(F)F
InChIKey: USPIPPJUSFEKFM-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 497.53, ALogP 4.38, HBA 7, HBD 3, PSA 114.42, QED 0.36
Compound (SMILES): CN(C)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: LSDZLXGUZQRKNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 359.44, ALogP 2.24, HBA 8, HBD 0, PSA 80.46, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1cccnc1)c1sccc12
InChIKey: JOSRKQJPJLVRAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.5, ALogP 3.18, HBA 9, HBD 1, PSA 102.14, QED 0.46
Compound (SMILES): CN(Cc1cccnc1)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: ITMNONAOENDKLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.52, ALogP 3.2, HBA 9, HBD 0, PSA 93.35, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2sccc23)cc1
InChIKey: SKFJRLFNYJGRGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.53, ALogP 3.07, HBA 9, HBD 1, PSA 98.48, QED 0.52
Compound (SMILES): CC(C)CCNc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccsc12
InChIKey: VFSLPNVKMMJIGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 480.41, ALogP 4.39, HBA 8, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): CC12CC3CC(C)(C1)CC(Nc1nc4c(S(=O)(=O)c5ccccc5)nnn4c4ccsc14)(C3)C2
InChIKey: OVSCYWFISNESPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 493.66, ALogP 5.33, HBA 8, HBD 1, PSA 89.25, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCCC1)c1sccc12
InChIKey: GCNRQBFIMDIGDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 385.47, ALogP 2.77, HBA 8, HBD 0, PSA 80.46, QED 0.54
Compound (SMILES): CCC(C)Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: APCNGAWYYLDWOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 387.49, ALogP 3.38, HBA 8, HBD 1, PSA 89.25, QED 0.56
Compound (SMILES): N#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1ccsc1)CCCC2
InChIKey: DVJXKFMYASKDOH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant histidine-tagged ALK (103-1459) expressed in Sf9 cells by ELISA
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 390.53, ALogP 5.54, HBA 5, HBD 0, PSA 53.75, QED 0.42
Compound (SMILES): N#CC[C@H]1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: JGZBONPCLIODFA-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 338.48, ALogP 4.09, HBA 4, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): CC(=O)C[C@H]1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: IRJBGBHTINPQGQ-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.5, ALogP 4.16, HBA 4, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): c1cc2c(s1)CCOC21CCN(CC2CCCCC2)CC1
InChIKey: OJXBIGTXKWGBES-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 305.49, ALogP 4.19, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CO[C@H]1Cc2sc(CO)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: AQFKRSCFWQXDAD-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 359.49, ALogP 3.28, HBA 5, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): CO[C@H]1Cc2sc(CN(C)C)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: FKYCTFBWCJNXIZ-OAQYLSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.56, ALogP 3.85, HBA 5, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)nc1
InChIKey: OSEVIYJKDQCRJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.59, ALogP 2.98, HBA 6, HBD 0, PSA 38.74, QED 0.59
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: BWMDINMAJBXMLE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 407.61, ALogP 3.59, HBA 5, HBD 0, PSA 25.85, QED 0.59
Compound (SMILES): Clc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(Cl)c4)CC3)CC2)c1
InChIKey: YWGRWBCJUGEEBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.51, ALogP 5.5, HBA 4, HBD 0, PSA 12.96, QED 0.44
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccccc4)CC3)CC2)n1
InChIKey: RZIJMFBERNFJML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 421.63, ALogP 3.89, HBA 5, HBD 0, PSA 25.85, QED 0.57
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4)C3)c12
InChIKey: RFTXEPTYKFWMBQ-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 379.4, ALogP 1.31, HBA 6, HBD 3, PSA 123.72, QED 0.63
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4)C3)c12
InChIKey: VOALQSCHGCHZEL-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.42, ALogP 1.74, HBA 5, HBD 3, PSA 99.93, QED 0.65
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C(F)(F)F)CC2)cc1
InChIKey: AUOFMPDTQJOGSS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.52, ALogP 3.58, HBA 6, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1)C(F)(F)F
InChIKey: WVYSNOLVBZRZDR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.47, ALogP 4.54, HBA 5, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): N[C@]1(CNC(=O)c2ccc(F)cc2)CCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIKey: CIUDTEMUAJXOJA-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 388.83, ALogP 2.09, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C
InChIKey: NGZXDRGWBULKFA-VSGBNLITSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 594.71, ALogP 6.56, HBA 8, HBD 2, PSA 83.86, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cn1cnc2c(NC3CC3)ncnc21
InChIKey: ATLRGZJCKJLLGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 477.45, ALogP 4.23, HBA 7, HBD 2, PSA 97.62, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)on2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: BAPGJVSPRJCYMF-VOTSOKGWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 15513 nM (pChEMBL 4.809999942779541)
Descriptors: MW 469.43, ALogP 4.6, HBA 8, HBD 2, PSA 110.76, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCCC2)c2sccc23)cc1
InChIKey: ZWMOSECGZRCYBV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.56, ALogP 4.22, HBA 8, HBD 1, PSA 89.25, QED 0.52
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2Cl)CC1)C(F)(F)F
InChIKey: LJWMFOQKCAFTGH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 558.93, ALogP 5.05, HBA 5, HBD 0, PSA 66.92, QED 0.48
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(F)(F)F
InChIKey: QMEGWSCLBODMOW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 525.47, ALogP 3.8, HBA 6, HBD 0, PSA 79.81, QED 0.55
Compound (SMILES): CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4)C3)c12
InChIKey: MACTYDWFDZZTGD-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 382.44, ALogP 2, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(Cl)cc4)C3)c12
InChIKey: SUASCQMYTOBJHW-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 395.85, ALogP 1.82, HBA 6, HBD 3, PSA 123.72, QED 0.62
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(Cl)cc4)C3)c12
InChIKey: ZFGTXXFHVWNYLH-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 384.87, ALogP 2.26, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): N[C@]1(CNC(=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIKey: OSIJXFXWDRIUIH-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 405.29, ALogP 2.6, HBA 5, HBD 3, PSA 99.93, QED 0.62
Compound (SMILES): CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(Cl)cc4)C3)c12
InChIKey: XDBJHHAFLGPGOE-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 398.9, ALogP 2.51, HBA 5, HBD 3, PSA 99.93, QED 0.61
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12
InChIKey: AUXJPQSJHPPESP-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 397.39, ALogP 1.45, HBA 6, HBD 3, PSA 123.72, QED 0.61
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12
InChIKey: BAYGQIFIHYGSEE-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 386.41, ALogP 1.88, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): N[C@]1(CNC(=O)c2ccc(F)cc2F)CCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIKey: NYXVMGDGFFQGFZ-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 406.82, ALogP 2.23, HBA 5, HBD 3, PSA 99.93, QED 0.62
Compound (SMILES): COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1
InChIKey: MHSXVUJORQQJOJ-JGLNRKDHSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 390.39, ALogP 0.32, HBA 8, HBD 4, PSA 125.68, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)on2)cc1C#Cn1cnc2c(NC3CC3)cccc21
InChIKey: JKILJFCKZMHEPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 465.44, ALogP 5.04, HBA 6, HBD 2, PSA 84.98, QED 0.41
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)nc2)CC1)C(F)(F)F
InChIKey: ZWIXZLAAPZPYHF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.47, ALogP 3.8, HBA 6, HBD 0, PSA 79.81, QED 0.55
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)cn2)CC1)C(F)(F)F
InChIKey: YDAABCXERXOGDC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.46, ALogP 3.19, HBA 7, HBD 0, PSA 92.7, QED 0.55
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(F)(F)F
InChIKey: ANYRGKDIMNZCCO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.46, ALogP 3.19, HBA 7, HBD 0, PSA 92.7, QED 0.55
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)nc2)CC1)C(F)(F)F
InChIKey: QHVUTNKVJKGQJO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.46, ALogP 3.19, HBA 7, HBD 0, PSA 92.7, QED 0.55
Compound (SMILES): CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12
InChIKey: MOZRQQTUYAYCQT-FQEVSTJZSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 after 90 mins by IMAP assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 400.43, ALogP 2.14, HBA 5, HBD 3, PSA 99.93, QED 0.61
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)nn2)CC1)C(F)(F)F
InChIKey: WKKOHQLJDSOVDS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.46, ALogP 3.19, HBA 7, HBD 0, PSA 92.7, QED 0.55
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F
InChIKey: YUUGYIUSCYNSQR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 543.46, ALogP 3.94, HBA 6, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): Cc1cc(C(F)(F)F)cnc1N1CCN(C(=O)c2cc(S(C)(=O)=O)ccc2OC(C)C(F)(F)F)CC1
InChIKey: XCAKSQRXTDCBOR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 539.5, ALogP 4.1, HBA 6, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(C)c4)CC3)CC2)c1
InChIKey: CQEUVRXXXLSTIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 434.67, ALogP 4.81, HBA 4, HBD 0, PSA 12.96, QED 0.53
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccccc4)CC3)CC2)cc1
InChIKey: ORESESSHUCUUFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 406.62, ALogP 4.19, HBA 4, HBD 0, PSA 12.96, QED 0.58
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(OC)c4)CC3)CC2)c1
InChIKey: IMWNCWRNMUKPGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 466.67, ALogP 4.21, HBA 6, HBD 0, PSA 31.42, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(N)cccn12
InChIKey: PXFJXUWUMFORFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 500.48, ALogP 5.08, HBA 6, HBD 2, PSA 90.24, QED 0.34
Compound (SMILES): CC(=O)Nc1cccn2c(C#Cc3cc(C(=O)Nc4cc(-n5ccnc5)cc(C(F)(F)F)c4)ccc3C)cnc12
InChIKey: VMFUXAFEDBBWDS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 2414 nM (pChEMBL 5.619999885559082)
Descriptors: MW 542.52, ALogP 5.46, HBA 6, HBD 2, PSA 93.32, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: SUHXJJURNJBVSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 485.47, ALogP 5.5, HBA 5, HBD 1, PSA 64.22, QED 0.34
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(F)(F)F
InChIKey: UBTBYWQGFUUODC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 559.92, ALogP 4.45, HBA 6, HBD 0, PSA 79.81, QED 0.5
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)COP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: MCYWJNDIVYMDSF-AWOYCZEKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 685.52, ALogP 1.27, HBA 16, HBD 6, PSA 268.13, QED 0.09
Compound (SMILES): COc1c(C)c2c(c(O)c1CCNCc1cn(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nn1)C(=O)OC2
InChIKey: HBGZFHGDAHBXOD-OHNGDYGOSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 567.56, ALogP -0.66, HBA 16, HBD 5, PSA 217.81, QED 0.13
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CNCc1cn(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nn1)C(=O)OC2
InChIKey: SNFQZPUVORYYMX-WDLZNNHFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 607.63, ALogP 0.29, HBA 16, HBD 5, PSA 217.81, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1CCn1cc(COC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nn1)C(=O)OC2
InChIKey: YDEOCEOVZMJVSS-OHNGDYGOSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 568.55, ALogP -0.23, HBA 16, HBD 4, PSA 215.01, QED 0.19
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)Cn1cc(COC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nn1)C(=O)OC2
InChIKey: KHAINKCXZBTBIV-WDLZNNHFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 608.61, ALogP 0.72, HBA 16, HBD 4, PSA 215.01, QED 0.14
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(C(F)(F)F)cc2)cc(OCCc2ccc(C(F)(F)F)cc2)n1)C(=O)O
InChIKey: KWJPWFIDIAXISF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected with Gal4 by luciferase based transactivation assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 602.6, ALogP 7.49, HBA 6, HBD 1, PSA 81.54, QED 0.12
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(OC(F)(F)F)cc2)cc(OCCc2ccc(OC(F)(F)F)cc2)n1)C(=O)O
InChIKey: PDDCQAHTKIBSGG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.6, ALogP 7.25, HBA 8, HBD 1, PSA 100, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1C
InChIKey: GZLVSENHITVGAQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 455.59, ALogP 4.46, HBA 9, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCCC1)c1sccc12
InChIKey: GVDQFVNVDQGADB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.5, ALogP 3.53, HBA 8, HBD 1, PSA 89.25, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCCCC1)c1sccc12
InChIKey: WZPLASCIIHQSOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 413.53, ALogP 3.92, HBA 8, HBD 1, PSA 89.25, QED 0.55
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCCCCC1)c1sccc12
InChIKey: TYYUBMJBIGDQNC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.56, ALogP 4.31, HBA 8, HBD 1, PSA 89.25, QED 0.49
Compound (SMILES): N#Cc1ccc(Nc2nccc(Oc3ccc4cc(C#N)ccc4c3Br)n2)cc1
InChIKey: QOLVFPQAJYOMNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured after 4 days by MTT assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.28, ALogP 5.67, HBA 6, HBD 1, PSA 94.62, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: QZYXEXGJVTZDIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 542.57, ALogP 5.56, HBA 6, HBD 1, PSA 67.46, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3cnc(CN4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: MTFOFJIZLSONJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 568.6, ALogP 6.1, HBA 6, HBD 1, PSA 67.46, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: ZRIKPFNXTUUJLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 531.58, ALogP 5.06, HBA 5, HBD 1, PSA 52.88, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: MCFGKFVUYVDWJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 531.58, ALogP 5.06, HBA 5, HBD 1, PSA 52.88, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: APNDYFIEHLWGLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 531.58, ALogP 5.06, HBA 5, HBD 1, PSA 52.88, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: OHZCHMRAANNRTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 518.54, ALogP 5.15, HBA 5, HBD 1, PSA 58.87, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: RDCYNLGLVSUJKF-MHZLTWQESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 545.61, ALogP 5.45, HBA 5, HBD 1, PSA 52.88, QED 0.34
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc([N+](=O)[O-])cc2)cc(OCCc2ccc([N+](=O)[O-])cc2)n1)C(=O)O
InChIKey: CCDHGQMCZJIGRS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 556.6, ALogP 5.27, HBA 10, HBD 1, PSA 167.82, QED 0.11
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(C#N)cc2)cc(OCCc2ccc(C#N)cc2)n1)C(=O)O
InChIKey: QAVXVNRRFIPLAF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 516.62, ALogP 5.2, HBA 8, HBD 1, PSA 129.12, QED 0.23
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccsc2)cc(OCCc2ccsc2)n1)C(=O)O
InChIKey: QIQCUUUCCIRHPV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 478.66, ALogP 5.58, HBA 8, HBD 1, PSA 81.54, QED 0.24
Compound (SMILES): CCCCC(Sc1nc(OCCC2CCCCCC2)cc(OCCC2CCCCCC2)n1)C(=O)O
InChIKey: PFAJPYMMIWKJDD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.75, ALogP 7.69, HBA 6, HBD 1, PSA 81.54, QED 0.16
Compound (SMILES): CCCCC(Sc1nc(OCCC2CCCCC2)cc(OCCC2CCCCC2)n1)C(=O)O
InChIKey: JIQMZCWTMHNZTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected with Gal4 by luciferase based transactivation assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 478.7, ALogP 6.91, HBA 6, HBD 1, PSA 81.54, QED 0.23
Compound (SMILES): CCCCC(Sc1nc(OCCC2CCCC2)cc(OCCC2CCCC2)n1)C(=O)O
InChIKey: ITLSBXVSQMLKTA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 450.65, ALogP 6.13, HBA 6, HBD 1, PSA 81.54, QED 0.27
Compound (SMILES): CCCCC(Sc1nc(OCCC2CC2)cc(OCCC2CC2)n1)C(=O)O
InChIKey: AUDRYVXFWHBEQO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 394.54, ALogP 4.57, HBA 6, HBD 1, PSA 81.54, QED 0.37
Compound (SMILES): CCCCC(Sc1nc(OCCC(C)C)cc(OCCC(C)C)n1)C(=O)O
InChIKey: NXNTUEAGQHEFGJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 398.57, ALogP 5.06, HBA 6, HBD 1, PSA 81.54, QED 0.35
Compound (SMILES): CCCCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIKey: CTKVVCDWNBLQHQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL S100 supernatant assessed as inhibition of enzyme product formation preincubated for 5 to 10 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.66, ALogP 6.24, HBA 6, HBD 1, PSA 81.54, QED 0.14
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(I)cc2)CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: MNADEBJCMFYRHR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 433.29, ALogP 3.65, HBA 3, HBD 2, PSA 52.15, QED 0.62
Compound (SMILES): CSc1ccc(C2(O)CCN(Cc3c[nH]c4ncccc34)CC2)cc1.O=C(O)C(=O)O
InChIKey: ZJBZVVQBBIUPAS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 353.49, ALogP 3.77, HBA 4, HBD 2, PSA 52.15, QED 0.7
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2cc3ccccc3o2)CC1
InChIKey: GHKHUBAZRNLMQZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 386.29, ALogP 4.68, HBA 3, HBD 1, PSA 36.61, QED 0.71
Compound (SMILES): Nc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: MDUTXYLPODCITG-OWOJBTEDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 4405.55 nM (pChEMBL 5.360000133514404)
Descriptors: MW 227.26, ALogP 2.85, HBA 3, HBD 3, PSA 66.48, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: PTHOPDLXQDYKMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 545.61, ALogP 5.45, HBA 5, HBD 1, PSA 52.88, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: CQKLZUWHJYAEJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 532.57, ALogP 5.79, HBA 5, HBD 1, PSA 58.87, QED 0.34
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5ccccn45)c3)cc2C(F)(F)F)CC1
InChIKey: XIXZEORNMNADGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 545.61, ALogP 5.45, HBA 5, HBD 1, PSA 52.88, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: UVJWKUDYNQQVDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 559.64, ALogP 5.84, HBA 5, HBD 1, PSA 52.88, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: XCUBPDUKAWXPCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 561.61, ALogP 4.42, HBA 6, HBD 2, PSA 73.11, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCF)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: CSMOSYIFOGJHKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 563.6, ALogP 5.4, HBA 5, HBD 1, PSA 52.88, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: OMFSRNKSJGOABX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 517.56, ALogP 4.72, HBA 5, HBD 2, PSA 61.67, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCNC(C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: SCVMLTPOIKZIRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 531.58, ALogP 5.11, HBA 5, HBD 2, PSA 61.67, QED 0.36