lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1cnn3ccccc13)C2
InChIKey: OPLIAUWCJLGFEH-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of 5-HT (1 ug/mL) induced depolarization in rat vagus nerve (5-hydroxytryptamine 3 receptor antagonism)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 298.39, ALogP 2.08, HBA 4, HBD 1, PSA 49.64, QED 0.92
Compound (SMILES): CCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-QGZVFWFLSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-YLJYHZDGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CN1C2CCC1CC(NC(=O)c1cnn3ccccc13)C2
InChIKey: NYZBMEKUSBPHTM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of 5-HT (1 ug/mL) induced depolarization in rat vagus nerve (5-hydroxytryptamine 3 receptor antagonism)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 284.36, ALogP 1.69, HBA 4, HBD 1, PSA 49.64, QED 0.91
Compound (SMILES): Cc1nn2ccccc2c1C(=O)NC1CC2CCC(C1)N2C
InChIKey: SSIDKVKXSOUCGB-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of 5-HT (1 ug/mL) induced depolarization in rat vagus nerve (5-hydroxytryptamine 3 receptor antagonism)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 298.39, ALogP 2, HBA 4, HBD 1, PSA 49.64, QED 0.92
Compound (SMILES): Cc1nn2ccccc2c1C(=O)NC1CC2CCCC(C1)N2C
InChIKey: DDXNCRLHYFCOJD-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of 5-HT (1 ug/mL) induced depolarization in rat vagus nerve (5-hydroxytryptamine 3 receptor antagonism)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.42, ALogP 2.39, HBA 4, HBD 1, PSA 49.64, QED 0.93
Compound (SMILES): CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-PXNSSMCTSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-XLIONFOSSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-QGZVFWFLSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-YLJYHZDGSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-PXNSSMCTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-XLIONFOSSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-QGZVFWFLSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-YLJYHZDGSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-PXNSSMCTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: BSUQKQDWYSOUBT-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.43, ALogP 1.86, HBA 4, HBD 2, PSA 110.5, QED 0.75
Compound (SMILES): O=C(O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: KMFZGJUMIHYKAH-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 416.48, ALogP 3.14, HBA 3, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: NCNWVDNQQKXAAM-KCHLEUMXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 586.65, ALogP 2.38, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: OZSAGZLRQMVNHG-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to GPllb/IIIa receptor
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.49, ALogP 2.43, HBA 5, HBD 3, PSA 121.8, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)Cc2ccc(C(=N)N)cc2)C(=O)O)cc1
InChIKey: ARQPPRTZGNVLGA-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 446.53, ALogP 1.15, HBA 5, HBD 5, PSA 162.44, QED 0.2
Compound (SMILES): N=C(N)c1ccc(CC(=O)NCCC[C@@H](CC(=O)O)NC(=O)CCC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1
InChIKey: XQUJDYKAECREGU-QXWDULSGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 496.65, ALogP 3.37, HBA 4, HBD 5, PSA 145.37, QED 0.16
Compound (SMILES): COc1ccc(CCC(=O)N[C@@H](CCCNC(=O)Cc2ccc(C(=N)N)cc2)CC(=O)O)cc1
InChIKey: XYIBYEZXQWCSGR-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 468.55, ALogP 2.01, HBA 5, HBD 5, PSA 154.6, QED 0.16
Compound (SMILES): CC(C)CNC(=O)[C@@H](CCCNC(=O)Cc1ccc(C(=N)N)cc1)CC(=O)O
InChIKey: GXXMLWSLPOFULG-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.48, ALogP 1.27, HBA 4, HBD 5, PSA 145.37, QED 0.21
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: WJGJMQOQYKOAQP-ROUUACIJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 366.42, ALogP 1.99, HBA 3, HBD 2, PSA 86.71, QED 0.78
Compound (SMILES): CCC(C)[C@H](NCC(N)CS)C(=O)N[C@H](CN[C@@H](CCSC)C(=O)O)Cc1ccccc1
InChIKey: XEDXTEZWILWFIY-JBWPXCNYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of bovine type-1 geranylgeranyl transferase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 484.73, ALogP 1.77, HBA 7, HBD 6, PSA 116.48, QED 0.19
Compound (SMILES): NCC(CC(=O)O)c1cc2ccccc2o1
InChIKey: SRLRWPSSQWUHQC-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 219.24, ALogP 1.95, HBA 3, HBD 2, PSA 76.46, QED 0.82
Compound (SMILES): NCC(CC(=O)O)C1Cc2ccccc2O1
InChIKey: KAYIZQUHJWALCG-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.26, ALogP 1.04, HBA 3, HBD 2, PSA 72.55, QED 0.8
Compound (SMILES): COc1ccc2oc(C(CN)CC(=O)O)cc2c1
InChIKey: GAGNHCLRQLUYCQ-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 249.27, ALogP 1.96, HBA 4, HBD 2, PSA 85.69, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CC(C(CN)CC(=O)O)O2
InChIKey: LMEJRHCAEVMNNW-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.28, ALogP 1.05, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NCc2cn(Cc3cccc4ccccc34)cn2)cc1-c1ccccc1)C(=O)O
InChIKey: CLZPPNRFLQMJGP-HKBQPEDESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 564.71, ALogP 6.3, HBA 6, HBD 3, PSA 96.25, QED 0.16
Compound (SMILES): N#CCCNC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1
InChIKey: QCIVONWRSKAXKG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.54, ALogP 4.73, HBA 6, HBD 2, PSA 106.53, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: NCNWVDNQQKXAAM-KCHLEUMXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 586.65, ALogP 2.38, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): COc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: FXXLTIFEBMOGOJ-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71507 nM (pChEMBL 4.145999908447266)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: FXXLTIFEBMOGOJ-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71507 nM (pChEMBL 4.145999908447266)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CNC(=O)CNC(=O)[C@H](N)C(C)(C)SSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: RGCFJZZTHIGGDJ-UHZMXWKHSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity against integrin alpha v-beta5 in enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1170.35
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1
InChIKey: KYOCIIJIVXLVDR-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Maximum activation of human KATP (SUR1/Kir6.2) channel expressed in Xenopus oocytes
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.17, ALogP 3, HBA 3, HBD 1, PSA 71.82, QED 0.66
Compound (SMILES): O=C(O)/C(=C/c1ccc(OCc2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl
InChIKey: PMBIASLVECKUIT-LSCVHKIXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.72, ALogP 4.87, HBA 5, HBD 2, PSA 101.41, QED 0.37
Compound (SMILES): O=C(O)C1=Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2NC(c2cccnc2Cl)=N1
InChIKey: DHUWNGUDRULOKY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 488.72, ALogP 4.99, HBA 6, HBD 3, PSA 116.57, QED 0.45
Compound (SMILES): O=[N+]([O-])c1c(C(F)(F)F)n[nH]c1-c1ccccc1
InChIKey: FAHRYEXMSLOYOP-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Maximum activation of human KATP (SUR1/Kir6.2) channel expressed in Xenopus oocytes
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 257.17, ALogP 3, HBA 3, HBD 1, PSA 71.82, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(-c2[nH]nc(C(F)(F)F)c2[N+](=O)[O-])cc1
InChIKey: JFVXUNLAKNXKMB-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Maximum activation of human KATP (SUR1/Kir6.2) channel expressed in Xenopus oocytes
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.17, ALogP 2.91, HBA 5, HBD 1, PSA 114.96, QED 0.69
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N/C(=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIKey: CPWXAEABNBAWBW-LTFKWQPMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 509.37, ALogP 3.1, HBA 6, HBD 3, PSA 128.7, QED 0.51
Compound (SMILES): CC(C)(C)C(=O)N/C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: TZHPMUDTJGJDTC-LFIBNONCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 435.31, ALogP 4.83, HBA 3, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): O=C(O)/C(=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl
InChIKey: JHVQIXLAISWIES-LZYBPNLTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 491.72, ALogP 4.54, HBA 5, HBD 3, PSA 121.28, QED 0.34
Compound (SMILES): O=C(O)/C(=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl
InChIKey: JHVQIXLAISWIES-PXNMLYILSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.72, ALogP 4.54, HBA 5, HBD 3, PSA 121.28, QED 0.34
Compound (SMILES): O=C(O)/C(=C/c1ccc(OCc2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl
InChIKey: PMBIASLVECKUIT-LSCVHKIXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.72, ALogP 4.87, HBA 5, HBD 2, PSA 101.41, QED 0.37
Compound (SMILES): O=C(O)C1=Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2NC(c2cccnc2Cl)=N1
InChIKey: DHUWNGUDRULOKY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 488.72, ALogP 4.99, HBA 6, HBD 3, PSA 116.57, QED 0.45
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N/C(=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIKey: CPWXAEABNBAWBW-LTFKWQPMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 509.37, ALogP 3.1, HBA 6, HBD 3, PSA 128.7, QED 0.51
Compound (SMILES): CC(C)(C)C(=O)N/C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: TZHPMUDTJGJDTC-LFIBNONCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.31, ALogP 4.83, HBA 3, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): O=C(O)/C(=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl
InChIKey: JHVQIXLAISWIES-LZYBPNLTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 491.72, ALogP 4.54, HBA 5, HBD 3, PSA 121.28, QED 0.34
Compound (SMILES): O=C(O)/C(=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl
InChIKey: JHVQIXLAISWIES-PXNMLYILSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 491.72, ALogP 4.54, HBA 5, HBD 3, PSA 121.28, QED 0.34
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: VQNYIQPZXRNJMG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory activity against human Geranylgeranyl transferase type I
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 458.61, ALogP 3.6, HBA 5, HBD 1, PSA 77.19, QED 0.74
Compound (SMILES): CC(C)N(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: LZUIFBUKSHGFTB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ-2 farnesylation in PSN-1 cells at without GGT1
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.52, ALogP 5.22, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): Cc1ccccc1-c1c(CC(=O)N(Cc2ccncc2)C(C)C)c2ccccc2n1C
InChIKey: QBIOEIXFXALQMC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ-2 farnesylation in PSN-1 cells
Measurement: EC50 = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 411.55, ALogP 5.53, HBA 3, HBD 0, PSA 38.13, QED 0.42
Compound (SMILES): CC(C)N(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: LZUIFBUKSHGFTB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of K-Ras farnesylation in PSN-1 cells without GGT1
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.52, ALogP 5.22, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): CC(C)N(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: LZUIFBUKSHGFTB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ-2 farnesylation in PSN-1 cells with 100 nM GGT1
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.52, ALogP 5.22, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): CC(C)N(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: LZUIFBUKSHGFTB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of K-Ras farnesylation in PSN-1 cells with 100 nM GGT1
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 397.52, ALogP 5.22, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): CC(C)N(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: LZUIFBUKSHGFTB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ-2 farnesylation in PSN-1 cells
Measurement: EC50 = 1332 nM (pChEMBL 5.880000114440918)
Descriptors: MW 397.52, ALogP 5.22, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B-RET V804M mutant fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): C[N+]1(C)CC2CC(C1)c1cccc(=O)n1C2.[I-]
InChIKey: VLKBCUWKDBHUFH-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 219.31, ALogP 1.04, HBA 2, HBD 0, PSA 22, QED 0.6
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): C[N+]1(C)CC2CC(C1)c1cccc(=O)n1C2.[I-]
InChIKey: VLKBCUWKDBHUFH-UHFFFAOYSA-M
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 219.31, ALogP 1.04, HBA 2, HBD 0, PSA 22, QED 0.6
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): C[N+]1(C)CC2CC(C1)c1cccc(=O)n1C2.[I-]
InChIKey: VLKBCUWKDBHUFH-UHFFFAOYSA-M
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 219.31, ALogP 1.04, HBA 2, HBD 0, PSA 22, QED 0.6
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): C[N+]1(C)CC2CC(C1)c1cccc(=O)n1C2.[I-]
InChIKey: VLKBCUWKDBHUFH-UHFFFAOYSA-M
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 219.31, ALogP 1.04, HBA 2, HBD 0, PSA 22, QED 0.6
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: WXDLZEHDWRMKAW-CLSBGAARSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1145.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: IWSJAYHORZHYEM-FXQJVNOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1527.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-VADXEIQXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1442.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: OLOXFVAQGWREAZ-YXOJZYBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1343.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: PZTZIDQEPUDXDK-VWSPVBBJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1201.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: PCHBJOLERCSJIL-CFQFORRFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1286.66
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XHCUZDCYMWAJBU-NYKIUJHCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1641.12
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: KOUOKDKHWVONTK-CYHUDWHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1698.17
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: PZTZIDQEPUDXDK-BSCHXCFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1201.56
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: WXDLZEHDWRMKAW-IHTADYNZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1145.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: WXDLZEHDWRMKAW-CLSBGAARSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1145.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: IWSJAYHORZHYEM-FXQJVNOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1527.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-VADXEIQXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1442.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: OLOXFVAQGWREAZ-YXOJZYBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1343.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: PZTZIDQEPUDXDK-VWSPVBBJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1201.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: PCHBJOLERCSJIL-CFQFORRFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1286.66
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XHCUZDCYMWAJBU-NYKIUJHCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1641.12
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: KOUOKDKHWVONTK-CYHUDWHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1698.17
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: PZTZIDQEPUDXDK-BSCHXCFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1201.56
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: WXDLZEHDWRMKAW-IHTADYNZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1145.45
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: AXTGDADPVWGFHK-SANMLTNESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 576.58, ALogP 4.45, HBA 5, HBD 2, PSA 102.8, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: DTYAISJWGQJWJI-HHHXNRCGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 726.47, ALogP 5.28, HBA 7, HBD 3, PSA 114.17, QED 0.25
Compound (SMILES): CC(C)N1C(=O)C(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: BWLUJBRNLJVDMS-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 550.66, ALogP 4.83, HBA 4, HBD 2, PSA 97.35, QED 0.49
Compound (SMILES): CCN1C(=O)[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: SSWCBXZFRVUVJD-NDEPHWFRSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 536.64, ALogP 4.44, HBA 4, HBD 2, PSA 97.35, QED 0.52
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: FJVIXLDHHTWOCN-MHZLTWQESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 590.61, ALogP 4.98, HBA 4, HBD 2, PSA 97.35, QED 0.45
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: DPKUUAZWPCGLJU-NDEPHWFRSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 604.63, ALogP 5.02, HBA 4, HBD 2, PSA 97.35, QED 0.44
Compound (SMILES): Cc1cccc2[nH]c(C(=O)c3cc4cc(O)ccc4[nH]3)cc12
InChIKey: QNNCAUNEIPNZAQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c(C(=O)c3cc4cc(O)ccc4[nH]3)cc2c1
InChIKey: QEBXXGUIENLSMO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): Cc1ccc2cc(C(=O)c3cc4cc(O)ccc4[nH]3)[nH]c2c1
InChIKey: GLETYZBMSOVMET-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): CCc1cccc2cc(C(=O)c3cc4cc(O)ccc4[nH]3)[nH]c12
InChIKey: HGCKYXAAMVCWOL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 304.35, ALogP 4.15, HBA 2, HBD 3, PSA 68.88, QED 0.5
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cc(O)ccc2[nH]1
InChIKey: NIMIWWQLOGNYHD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 292.29, ALogP 3.29, HBA 3, HBD 4, PSA 89.11, QED 0.43
Compound (SMILES): COc1cccc2[nH]c(C(=O)c3cc4cc(O)ccc4[nH]3)cc12
InChIKey: WITFQONUDHDARX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 306.32, ALogP 3.59, HBA 3, HBD 3, PSA 78.11, QED 0.51