lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4ccccc4c3)nn2)CC1
InChIKey: ZDQCZUNCBWFZGJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 441.58, ALogP 4.71, HBA 6, HBD 0, PSA 46.42, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4c(c3)Cc3ccccc3-4)nn2)CC1
InChIKey: FZFIBSDQQKUERM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 479.63, ALogP 5.13, HBA 6, HBD 0, PSA 46.42, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4[nH]ccc4c3)nn2)CC1
InChIKey: YZNCNHWANPBHMC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 430.56, ALogP 4.04, HBA 6, HBD 1, PSA 62.21, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4ncccc4c3)nn2)CC1
InChIKey: DFHPWPGRLKWZOX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.57, ALogP 4.1, HBA 7, HBD 0, PSA 59.31, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
InChIKey: ATOMZLGTVBAGNB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 467.62, ALogP 5.22, HBA 6, HBD 0, PSA 46.42, QED 0.32
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3cc(-c4ccc5ccccc5c4)nn3)CC2)c1Cl
InChIKey: YEPKUBSVJPPSQU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.44, ALogP 6.01, HBA 5, HBD 0, PSA 37.19, QED 0.3
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3cc(-c4ccc5c(c4)Cc4ccccc4-5)nn3)CC2)c1Cl
InChIKey: NJOGRMMAMLWHAA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 518.49, ALogP 6.43, HBA 5, HBD 0, PSA 37.19, QED 0.23
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3cc(-c4ccc5[nH]ccc5c4)nn3)CC2)c1Cl
InChIKey: FVHLWQUAXIQGNY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 469.42, ALogP 5.34, HBA 5, HBD 1, PSA 52.98, QED 0.37
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3cc(-c4ccc5ncccc5c4)nn3)CC2)c1Cl
InChIKey: XGQOITWDCFSJIH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 481.43, ALogP 5.4, HBA 6, HBD 0, PSA 50.08, QED 0.33
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3cc(-c4ccc(-c5ccccc5)cc4)nn3)CC2)c1Cl
InChIKey: LIJZDQUYGUZHCR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 506.48, ALogP 6.52, HBA 5, HBD 0, PSA 37.19, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4ccccc4c3)nn2)CC1
InChIKey: RVHFWBPKTMLXIB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 457.58, ALogP 3.68, HBA 7, HBD 1, PSA 66.65, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
InChIKey: NEGKSWMIZLWJGG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 483.62, ALogP 4.19, HBA 7, HBD 1, PSA 66.65, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccccc3)nn2)CC1
InChIKey: KOKVPXWLCVIJPN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 407.52, ALogP 2.53, HBA 7, HBD 1, PSA 66.65, QED 0.62
Compound (SMILES): COc1ccccc1-c1cn(CCC(O)CN2CCN(c3ccccc3OC)CC2)nn1
InChIKey: LEVQMJILJZDTPU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 437.54, ALogP 2.54, HBA 8, HBD 1, PSA 75.88, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4c(c3)Cc3ccccc3-4)nn2)CC1
InChIKey: ZDGYKEJTDUCVRG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.63, ALogP 4.1, HBA 7, HBD 1, PSA 66.65, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4ncccc4c3)nn2)CC1
InChIKey: JREWRGYSZHHIJM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 458.57, ALogP 3.08, HBA 8, HBD 1, PSA 79.54, QED 0.43
Compound (SMILES): OC(CCn1cc(-c2ccc3ccccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: NABRVDOPGSXUEG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.44, ALogP 4.98, HBA 6, HBD 1, PSA 57.42, QED 0.39
Compound (SMILES): OC(CCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: RRBRCSSGXLKDPR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 522.48, ALogP 5.49, HBA 6, HBD 1, PSA 57.42, QED 0.33
Compound (SMILES): Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1
InChIKey: NCSHZXNGQYSKLR-UNOMPAQXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 517.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 375.45, ALogP 4.73, HBA 5, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): O=C(O)c1cc2nc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)nc2cc1O
InChIKey: RLCKAPCULBQPBG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 430.37, ALogP 3.83, HBA 8, HBD 2, PSA 120.23, QED 0.5
Compound (SMILES): Nc1nonc1C(=O)N/N=C1/c2ccccc2-c2nc3nonc3nc21
InChIKey: KLSWJENGNAPRTN-LSCVHKIXSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-catenin V511S mutant/human wild-type Tcf4 interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.27, ALogP 0.14, HBA 11, HBD 2, PSA 171.1, QED 0.42
Compound (SMILES): Nc1nonc1NC(=O)Cn1c2ccccc2c2nc3nonc3nc21
InChIKey: GDVHPNKSEYEMPJ-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-catenin V511S mutant/human wild-type Tcf4 interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 351.29, ALogP 0.72, HBA 11, HBD 2, PSA 163.67, QED 0.47
Compound (SMILES): O=C(O)Cn1c2ccccc2c2nc3nonc3nc21
InChIKey: ZOLKZPOGIRAFRH-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.22, ALogP 1.21, HBA 7, HBD 1, PSA 106.93, QED 0.58
Compound (SMILES): O=C(O)CCn1c2ccccc2c2nc3nonc3nc21
InChIKey: MCXYACOVFNQTGW-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 283.25, ALogP 1.6, HBA 7, HBD 1, PSA 106.93, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(-c2[nH]ncc2CN(C)CCN)cc1
InChIKey: TXSFQHHRYLAEMB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 288.4, ALogP 2.25, HBA 4, HBD 2, PSA 67.17, QED 0.82
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1ccc(OC(C)C)cc1
InChIKey: LIENDGUHQUTLMD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 302.42, ALogP 2.52, HBA 4, HBD 2, PSA 53.18, QED 0.79
Compound (SMILES): CC(C)Cc1ccc(-c2[nH]ncc2CN(C)CCN)cc1
InChIKey: KJHBJSSYYMWKLQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 286.42, ALogP 2.67, HBA 3, HBD 2, PSA 57.94, QED 0.82
Compound (SMILES): CN(CCN)Cc1cn[nH]c1-c1ccc(Oc2ccccc2)cc1
InChIKey: QVFVESAOLFEXQX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 322.41, ALogP 3.26, HBA 4, HBD 2, PSA 67.17, QED 0.7
Compound (SMILES): CC(C)Oc1ccc(-c2[nH]ncc2CN(C)CCN)cc1Cl
InChIKey: BOGKHDNBFDMRMG-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 322.84, ALogP 2.91, HBA 4, HBD 2, PSA 67.17, QED 0.82
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1ccc(OC(C)C)c(Cl)c1
InChIKey: PMGPJYJFQITHHT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 336.87, ALogP 3.17, HBA 4, HBD 2, PSA 53.18, QED 0.78
Compound (SMILES): CNCCN(C)Cc1cnn(C)c1-c1ccc(OC(C)C)c(Cl)c1
InChIKey: QCPRDFJGTLMBCJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 350.89, ALogP 3.18, HBA 5, HBD 1, PSA 42.32, QED 0.79
Compound (SMILES): CCC(CO)Oc1ccc(-c2[nH]ncc2CN(C)CCNC)cc1
InChIKey: HHJFNFLLPHTDTH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 332.45, ALogP 1.88, HBA 5, HBD 3, PSA 73.41, QED 0.62
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1ccc(OC(CO)C(C)C)cc1
InChIKey: MDBHVKTYIGBDLO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 346.48, ALogP 2.12, HBA 5, HBD 3, PSA 73.41, QED 0.61
Compound (SMILES): CC(C)Oc1c(Cl)cc(-c2c[nH]nc2CN(C)CCN)cc1C(F)(F)F
InChIKey: YOCSLRCPVKLWMS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 390.84, ALogP 3.93, HBA 4, HBD 2, PSA 67.17, QED 0.75
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1cc(OCCc2ccccc2)cc(C(F)(F)F)c1
InChIKey: CNSBKLBZNFFFRD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 432.49, ALogP 4.37, HBA 4, HBD 2, PSA 53.18, QED 0.5
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1cc(OCCC2CCCCC2)cc(C(F)(F)F)c1
InChIKey: GJDVMSRIXJKBKJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 438.54, ALogP 5.1, HBA 4, HBD 2, PSA 53.18, QED 0.54
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1cc(OC(CO)CC(C)C)cc(C(F)(F)F)c1
InChIKey: FYZDIUPNFFHKJM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.5, ALogP 3.53, HBA 5, HBD 3, PSA 73.41, QED 0.51
Compound (SMILES): CNCCN(C)Cc1c[nH]nc1-c1ccc(O[C@H]2C[C@H](OCCC3CCOCC3)C2)cc1
InChIKey: QMDKVNSQXPVCRD-RQNOJGIXSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.6, ALogP 3.47, HBA 6, HBD 2, PSA 71.64, QED 0.52
Compound (SMILES): CN(CCN)Cc1c[nH]nc1-c1ccc(OCCCN2CCOCC2)cc1
InChIKey: CJZMDZQZJNDMPE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 373.5, ALogP 1.57, HBA 6, HBD 2, PSA 79.64, QED 0.62
Compound (SMILES): CN(CCN)Cc1c[nH]nc1-c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIKey: ORUDTJGTLCZELU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 432.57, ALogP 2.36, HBA 5, HBD 2, PSA 81.49, QED 0.57
Compound (SMILES): CNCCN(C)Cc1c[nH]nc1-c1ccc(Oc2cccc(C(=O)N(C)C)c2)cc1
InChIKey: UOYRGGRFVPHLEJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 407.52, ALogP 3.22, HBA 5, HBD 2, PSA 73.49, QED 0.57
Compound (SMILES): CNCCN(C)Cc1n[nH]cc1-c1ccc(Oc2cccc(C(=O)N(C)C)c2)cc1
InChIKey: KWRBLASCKRNYTH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.52, ALogP 3.22, HBA 5, HBD 2, PSA 73.49, QED 0.57
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)O
InChIKey: GRPZZKMUWKOODM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibition of MCH-stimulated Ca2+ influx preincubated for 120 mins followed by MCH challenge by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.95, ALogP 4.93, HBA 7, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): O=C(O)CCCn1c2ccccc2c2nc3nonc3nc21
InChIKey: IMVAHFIQCOJFIE-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-catenin V511S mutant/human wild-type Tcf4 interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 297.27, ALogP 1.99, HBA 7, HBD 1, PSA 106.93, QED 0.61
Compound (SMILES): c1ccc2c(c1)c1nc3nonc3nc1n2CCc1nn[nH]n1
InChIKey: GQIVONMEFNDYFD-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-catenin V511S mutant/human wild-type Tcf4 interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 307.28, ALogP 0.88, HBA 9, HBD 1, PSA 124.09, QED 0.52
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: FYEWVKCORNQLFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 468.34, ALogP 4.87, HBA 3, HBD 2, PSA 88.42, QED 0.45
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: VBMFXGFCLWKXEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 399.45, ALogP 3.56, HBA 3, HBD 2, PSA 88.42, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCOCC5)cc4c3c2)c1
InChIKey: RBGDHOWBGHJPIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 429.48, ALogP 3.57, HBA 4, HBD 2, PSA 97.65, QED 0.52
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2Cl)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: ZZGGDCGLTJQHTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.34, ALogP 4.87, HBA 3, HBD 2, PSA 88.42, QED 0.45
Compound (SMILES): CCCOc1cccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCOCC5)cc4c3c2)c1
InChIKey: UEKYUVIQMYQIRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.53, ALogP 4.35, HBA 4, HBD 2, PSA 97.65, QED 0.45
Compound (SMILES): CN1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)cc(-c5ccc(Cl)cc5)cc4c3c2)CC1
InChIKey: DZUSPKFBRQRYNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.94, ALogP 4.13, HBA 3, HBD 2, PSA 82.43, QED 0.5
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)cc(-c5ccc(Cl)c(Cl)c5)cc4c3c2)C1
InChIKey: DGRFIHYNHHVHTN-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 495.41, ALogP 5.17, HBA 3, HBD 2, PSA 82.43, QED 0.41
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCN(C)CC5)cc4c3c2)c1
InChIKey: YVYPLXQTNBRTDY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 442.52, ALogP 3.48, HBA 4, HBD 2, PSA 91.66, QED 0.51
Compound (SMILES): NC(=O)c1cc(Cc2ccccc2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: UYZNAHKDOOCZJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 413.48, ALogP 3.48, HBA 3, HBD 2, PSA 88.42, QED 0.54
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c3c([nH]c12)CCC(C(=O)N1CCOCC1)C3
InChIKey: ZWTBOIGTWGVRRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 2021 nM (pChEMBL 5.690000057220459)
Descriptors: MW 472.37, ALogP 4.2, HBA 3, HBD 2, PSA 88.42, QED 0.6
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12
InChIKey: SPGRUCFUUOACKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 399.45, ALogP 3.56, HBA 3, HBD 2, PSA 88.42, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCOCC5)ccc4c3c2)c1
InChIKey: ADZCTJDBATVUAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 429.48, ALogP 3.57, HBA 4, HBD 2, PSA 97.65, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCOCC5)ccc4c3c2)cc1F
InChIKey: ZVDHBUJUOUONPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 447.47, ALogP 3.71, HBA 4, HBD 2, PSA 97.65, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CC[C@H](N(C)C)C5)ccc4c3c2)c1
InChIKey: OMYRREZWXIXXHW-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 456.55, ALogP 3.87, HBA 4, HBD 2, PSA 91.66, QED 0.48
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(NC(=O)C5CCOCC5)ccc4c3c2)c1
InChIKey: PWEPWMLHOYLQNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 443.5, ALogP 4.46, HBA 4, HBD 3, PSA 106.44, QED 0.42
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c1[nH]c1cc(N3CCOCC3)ccc12
InChIKey: BYVPYKQVELSVBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 371.44, ALogP 3.92, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: KNXOUOJRHUQSKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 469.91, ALogP 3.7, HBA 5, HBD 4, PSA 142.75, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc3cnccc3c(=O)[nH]2)cc1
InChIKey: FBNVJEHMMMVPBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 236.27, ALogP 2.9, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): CN1CCCc2c1cc(-c1ccccc1)[nH]c2=O
InChIKey: DTMHAFMUJHYVGK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 240.31, ALogP 2.42, HBA 2, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)[nH]2)CCCN3C)cc1
InChIKey: ZDXHDNKNNXPLHR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 270.33, ALogP 2.43, HBA 3, HBD 1, PSA 45.33, QED 0.91
Compound (SMILES): CN1CCCc2c1cc(-c1ccc(C(F)(F)F)cc1)[nH]c2=O
InChIKey: QDFBKHZKWYRNJE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 308.3, ALogP 3.44, HBA 2, HBD 1, PSA 36.1, QED 0.88
Compound (SMILES): CN1CCCc2c1cc(-c1ccc(Cl)cc1)[nH]c2=O
InChIKey: XHBUHAYJGXCPDR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.75, ALogP 3.08, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): CN1CCCc2c1cc(-c1ccc(Br)cc1)[nH]c2=O
InChIKey: FASROOIKQQJQSJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.2, ALogP 3.19, HBA 2, HBD 1, PSA 36.1, QED 0.88
Compound (SMILES): CCN1C(=S)N2CCCC2c2c(N3CCOCC3)nc(-c3cccc(OC)c3)nc21
InChIKey: MWZSOMRZIRETSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged p110gamma (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 91560 nM (pChEMBL 4.039999961853027)
Descriptors: MW 425.56, ALogP 3.25, HBA 6, HBD 0, PSA 53.96, QED 0.69
Compound (SMILES): CCN1C(=S)N2CCCC2c2c(N3CCOCC3)nc(-c3ccc(OC)cc3)nc21
InChIKey: MLUMXMVEGLESPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged p110delta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 20120 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.56, ALogP 3.25, HBA 6, HBD 0, PSA 53.96, QED 0.69
Compound (SMILES): COc1cccc(-c2nc(N3CCOCC3)c3c(n2)N(c2ccccc2)C(=S)N2CCCC32)c1
InChIKey: UUBFQGVOWRHYTF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of Glu-tagged PI3KC2beta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 14560 nM (pChEMBL 4.840000152587891)
Descriptors: MW 473.6, ALogP 4.56, HBA 6, HBD 0, PSA 53.96, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3c(n2)N(c2ccccc2)C(=S)N2CCCC32)cc1
InChIKey: CLNISIBMROADFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged p110delta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 56890 nM (pChEMBL 4.25)
Descriptors: MW 473.6, ALogP 4.56, HBA 6, HBD 0, PSA 53.96, QED 0.51
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(CN1CCOCC1)[nH]c2=O
InChIKey: VBGRSGBHLIIGJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged p110gamma (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 349.46, ALogP 0.86, HBA 5, HBD 1, PSA 64.7, QED 0.81
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: RBQVUJZJHQEQMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.48, ALogP 3.84, HBA 3, HBD 2, PSA 65.36, QED 0.56
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4cccc(Cl)c4)cc23)CC1
InChIKey: SIAGQGTWMHKSDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 418.93, ALogP 4.49, HBA 3, HBD 2, PSA 65.36, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(CN5CCOCC5)c(Cl)c4)cc23)CC1
InChIKey: OCVCOYUHNZIGBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 518.06, ALogP 4.32, HBA 5, HBD 2, PSA 77.83, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3c2)cn1
InChIKey: YMYWXSBNLNQOAB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 386.46, ALogP 3.63, HBA 4, HBD 2, PSA 84.24, QED 0.56
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc5c(cnn5C)c4)cc23)CC1
InChIKey: CVXWIJMWDFWQAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 438.54, ALogP 3.73, HBA 5, HBD 2, PSA 83.18, QED 0.45
Compound (SMILES): O=S(=O)(Oc1ccccc1)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: KRJVPVGVFUQQGQ-DPLHUUCSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: JUOYMLJPOYQJRY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 621.71, ALogP 5.41, HBA 9, HBD 3, PSA 148.46, QED 0.13
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: HZASXLCDJJRHEQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 621.71, ALogP 5.41, HBA 9, HBD 3, PSA 148.46, QED 0.13
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: FXPOLRJHQPCNRW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: MTQYUUNWBJBAPY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1)NO
InChIKey: VYEUJBMCAYATKP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 622.7, ALogP 4.74, HBA 9, HBD 5, PSA 171.49, QED 0.08
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4)C2O3)cc1
InChIKey: NIZURGMPPMFBPX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 591.68, ALogP 5.62, HBA 7, HBD 3, PSA 139.23, QED 0.17
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: KIGLGVWDAXXJSO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 605.71, ALogP 5.92, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): Cc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: FXJNNSZVYDFUMS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 15 mins by fluorogenic assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 605.71, ALogP 5.92, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): COc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: WLPKMPUHAYCXFK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 15 mins by fluorogenic assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 621.71, ALogP 5.62, HBA 8, HBD 3, PSA 148.46, QED 0.15
Compound (SMILES): COc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: SVZNIXQZMYGZBZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 621.71, ALogP 5.62, HBA 8, HBD 3, PSA 148.46, QED 0.15
Compound (SMILES): Cc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: NIQGUVXUIJDHKR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 605.71, ALogP 5.92, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4cccc(O)c4)C2O3)cc1
InChIKey: HNLHZLHXGMYVNW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(O)cc4)C2O3)cc1
InChIKey: BYAISUIIXQLIPD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): COc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: RAAODQPWDYDUST-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 621.71, ALogP 5.62, HBA 8, HBD 3, PSA 148.46, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(F)cc4)C2O3)cc1
InChIKey: CRXGYCXYGGMFRY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 609.67, ALogP 5.75, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4O)C2O3)cc1
InChIKey: DLWHGJVATWWUTK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(Cl)cc4)C2O3)cc1
InChIKey: XNZJJMPHCJPWJK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 626.13, ALogP 6.27, HBA 7, HBD 3, PSA 139.23, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(Br)cc4)C2O3)cc1
InChIKey: RIQVNCYKOBMWQO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 670.58, ALogP 6.38, HBA 7, HBD 3, PSA 139.23, QED 0.14
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(C(F)(F)F)cc4)C2O3)cc1
InChIKey: JMQRCCQUKFLXLF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 659.68, ALogP 6.63, HBA 7, HBD 3, PSA 139.23, QED 0.14
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4C(F)(F)F)C2O3)cc1
InChIKey: URRAWXNQIBNYAU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 659.68, ALogP 6.63, HBA 7, HBD 3, PSA 139.23, QED 0.14
Compound (SMILES): Cc1cccc(C)c1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: VRDKKNOCGKKFOO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 619.74, ALogP 6.23, HBA 7, HBD 3, PSA 139.23, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4cccc5ccccc45)C2O3)cc1
InChIKey: WZDSCUUKIXBPTE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 641.74, ALogP 6.77, HBA 7, HBD 3, PSA 139.23, QED 0.11
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc5ccccc5c4)C2O3)cc1
InChIKey: VUMXOSQTUDDRDH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 641.74, ALogP 6.77, HBA 7, HBD 3, PSA 139.23, QED 0.11
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4)C2O3)cc1)NO
InChIKey: AXXFKZYVSPVGPE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 606.7, ALogP 5.04, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(C(C)N1CCOCC1)[nH]c2=O
InChIKey: IUTQDKYXIZNJBY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged p110gamma (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 363.49, ALogP 1.42, HBA 5, HBD 1, PSA 64.7, QED 0.82
Compound (SMILES): O=c1[nH]c(CN2CCOCC2)nc2c1C1CCCN1C(=S)N2c1ccccc1
InChIKey: UXCSLVXDPUPKOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged p110gamma (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 397.5, ALogP 2.18, HBA 5, HBD 1, PSA 64.7, QED 0.8
Compound (SMILES): CC(c1nc2c(c(=O)[nH]1)C1CCCN1C(=S)N2c1ccccc1)N1CCOCC1
InChIKey: VGCHBALGMBKBRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged p110gamma (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 411.53, ALogP 2.74, HBA 5, HBD 1, PSA 64.7, QED 0.78