lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=c1ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: JTSTYRHSJJTEQL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 268.75, ALogP 3.82, HBA 2, HBD 1, PSA 28.78, QED 0.73
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: YGPYJEFIYYPEEE-OTKIHZFJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human neutrophil elastase
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 687.14, ALogP 3.48, HBA 7, HBD 3, PSA 158.82, QED 0.33
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2Cc2c([nH]c4ccccc24)[C@H]3[C@H]1C5
InChIKey: TVTQHEAJUSXWSV-RWSUSOHTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against delta-opioid receptor in mouse vas deferens in the presence of DADLE
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 3.47, HBA 3, HBD 2, PSA 48.49, QED 0.65
Compound (SMILES): Oc1ccc(OCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: CSOKNRXDEKJUFZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.42, ALogP 3.73, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12
InChIKey: GSAOUZGPXSGVRS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR2 (aldose reductase) of bovine lens
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2ccccc12
InChIKey: HVQAJTFOCKOKIN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-kb2 cells assessed as inhibition of DHT-induced luciferase activity by luciferase reporter gene assay
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2ccc3c(COc4cccc(C(F)(F)F)c4)cccc3c2)cc1
InChIKey: ZQHCOTFFPLNEHD-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.43, ALogP 6.39, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2ccc3c(COc4ccc(Br)cc4)cccc3c2)cc1
InChIKey: UZGKYJBCZYVUFG-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 476.33, ALogP 6.13, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)ns3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: ZQXPBEXLBMEQCY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.47, ALogP 3.95, HBA 7, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(-c3noc(C4CC4)n3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: MHVBIDYSCZQVSY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.44, ALogP 4.05, HBA 7, HBD 0, PSA 83.04, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)no3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: FIRUPXQGBDGWLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cells (<50% inhibition at 3 uM)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 374.4, ALogP 3.48, HBA 7, HBD 0, PSA 83.04, QED 0.54
Compound (SMILES): O=C(O)Cc1ccc2c(=O)cc(Cc3ccc(O)cc3)oc2c1
InChIKey: GFGMARWPYVDCTO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase 2 of bovine lens
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.3, ALogP 2.72, HBA 4, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C(=O)CO)CC1)CCCC3)C(=O)N2
InChIKey: FUIWRFANKUUSOU-JWGURIENSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 541.67, ALogP 1.36, HBA 6, HBD 4, PSA 134.84, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: NXGZZULJXIPNGC-BZSNNMDCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 485.5, ALogP 3.06, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): O=c1cc(CCc2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: KOAJQOJOHHPMFY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase 2 of bovine lens
Measurement: IC50 = 41010 nM (pChEMBL 4.389999866485596)
Descriptors: MW 282.3, ALogP 2.99, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=c1cc(Cc2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: ZUDKQDRWUFGUDQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase 2 of bovine lens
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.27, ALogP 2.8, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): C[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: PVMSKQXZQUCBAL-LBPRGKRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the Opioid receptor kappa 1 affinity using guinea pig brain membranes.
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 329.27, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: IQEQNVRDAVMDJB-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa, in guinea pig brain membrane, using [3H]bremazocine as the radioligand.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 357.33, ALogP 4.11, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2F)oc2cc(O)cc(O)c12
InChIKey: ZQSWFSQWSMTPAG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase expressed in Escherichia coli using H-Gln-Gln-H substrate measured for 15 mins by spectrophotometry
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 272.23, ALogP 3.01, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2cc(O)cc(O)c12
InChIKey: NHPGJRDBKLHEAL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(O)CCCNS(=O)(=O)c1ccccc1
InChIKey: MOGAUQWSGDNMAS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 243.28, ALogP 0.83, HBA 3, HBD 2, PSA 83.47, QED 0.72
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-FQCAKNBISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of Chinese hamster ovary membrane
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cc4ccccc4s3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: YKFONWPAYRGADG-AHXSUKCRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 698.95, ALogP 4.21, HBA 9, HBD 3, PSA 128.28, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: GLJNHEQKGADNBQ-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 660.36, ALogP 4.91, HBA 6, HBD 3, PSA 145.77, QED 0.3
Compound (SMILES): CN1CC[C@]23c4c5cc6sc(N)nc6c4OC2[C@@H](O)CCC3[C@H]1C5
InChIKey: KKRYMNWLKBTOGZ-RUMQYCIWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of Chinese hamster ovary membrane
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 343.45, ALogP 1.91, HBA 6, HBD 2, PSA 71.61, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1
InChIKey: PNILZVBINXNWHW-FHWLQOOXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant (Ki) against human leukocyte elastase (HLE-catalyzed hydrolysis of MeO-Suc-Ala-Ala-Pro-Ala-pNA)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 499.53, ALogP 2.71, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1Cc1ccc(O)cc1
InChIKey: KJUWOCFVACLCEV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase 2 of bovine lens
Measurement: IC50 = 85690 nM (pChEMBL 4.070000171661377)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=c1c(Cc2ccc(-c3ccccc3)cc2)c(Cc2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: VNDXXOXOZNKUAW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 1 expressed in Escherichia coli TB1
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 434.49, ALogP 6.05, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cc(Br)cs3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: UORPPOQBOUNVPY-MUPNWXRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 727.79, ALogP 3.82, HBA 9, HBD 3, PSA 128.28, QED 0.32
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccsc3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: TUTXAZXTRDKQTM-MUPNWXRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 648.89, ALogP 3.06, HBA 9, HBD 3, PSA 128.28, QED 0.34
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc(Br)s3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: QENQYVYSOVDJNK-SJBMPIJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 727.79, ALogP 3.82, HBA 9, HBD 3, PSA 128.28, QED 0.32
Compound (SMILES): O=C1CNC(=O)N1CCCCN1CCC(Cc2ccccc2)CC1
InChIKey: ZDMHENDRWIZCTI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.44, ALogP 2.27, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=c1ccoc2cc(O)ccc12
InChIKey: WVJCRTSTRGRJJT-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of His-tagged N-terminal FTO (unknown origin)
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.64
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCCC2)c1C
InChIKey: XMNMWMZCEIDRDP-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 365.47, ALogP 4.55, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): CCC(CC)(NC(=O)c1cccc(OC)c1C)C(=O)c1cc(C)cc(C)c1
InChIKey: ZMHWUNQHVGUBMQ-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 367.49, ALogP 4.79, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): C/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: VLSLQNSWUPNXQY-KNTRCKAVSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 282.77, ALogP 3.87, HBA 2, HBD 0, PSA 17.29, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C(C)=O)CC1)CCCC3)C(=O)N2
InChIKey: IYRNJHJVYCVQQA-MOHJPFBDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.69, ALogP 3.28, HBA 5, HBD 2, PSA 102.58, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)CC)c1.CS(=O)(=O)O
InChIKey: HPVCSCFCNONPJZ-QUABFQRHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 333.83, ALogP 3.47, HBA 6, HBD 2, PSA 105.78, QED 0.64
Compound (SMILES): CCN1C(=O)c2cccnc2Oc2cc(C)cc([N+](=O)[O-])c21
InChIKey: JMMPZYQZVRRZDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 299.29, ALogP 3.07, HBA 5, HBD 0, PSA 85.57, QED 0.63
Compound (SMILES): CCC(=O)N1CCN(CCCc2c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)CC)cc43)[nH]c3c2CCCC3)CC1
InChIKey: KUKPHWRHQXWIRT-CLCOLTQESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 538.71, ALogP 3.67, HBA 5, HBD 2, PSA 102.58, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)cs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: XNIDSAVZEZPOBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 389.48, ALogP 4.55, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccccc1
InChIKey: QBKFKKGORMOFFU-MDWZMJQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 265.27, ALogP 2.89, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): NC(=O)CN[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: MWKJCJFYJWIFLL-JOCHJYFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 510.48, ALogP 5.52, HBA 3, HBD 2, PSA 64.35, QED 0.35
Compound (SMILES): Cc1cc(C)cc(COCC(NCC(N)=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: PEMJJXJCZVQVTB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 402.54, ALogP 4.1, HBA 3, HBD 2, PSA 64.35, QED 0.54
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)c(-c2ccc(N(C)C)cc2)n(C)c1=O
InChIKey: HVJGMCGDOFRWHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.43, ALogP 3.57, HBA 5, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): CCCCCCOc1nccnc1OC1CN2CCC1C2
InChIKey: VGZCKWSRGATAFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 291.4, ALogP 2.52, HBA 5, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): CCN1C(=O)c2cc(N)ccc2Oc2ccc(C)cc21
InChIKey: ZZUMQCQQGMHBPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 268.32, ALogP 3.35, HBA 3, HBD 1, PSA 55.56, QED 0.81
Compound (SMILES): CCCN1C(=O)c2cc(N)ccc2Oc2cc(C)ccc21
InChIKey: CLJJLIVLJCOMDM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 282.34, ALogP 3.74, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)Oc1ccc(N)cc1C(=O)N2C
InChIKey: JTYHXCRYMXKNCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 254.29, ALogP 2.96, HBA 3, HBD 1, PSA 55.56, QED 0.74
Compound (SMILES): Cc1cc(/C=C2\CCOC2=O)cc(C)c1O
InChIKey: JSFHPVQEMDVKEG-YRNVUSSQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 218.25, ALogP 2.34, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2ccc3c(/C=C/c4ccc5ccc(Cl)cc5n4)cccc3c2)cc1
InChIKey: UMXMZMCABWCYMJ-FMIVXFBMSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 478.94, ALogP 7.16, HBA 3, HBD 2, PSA 79.29, QED 0.28
Compound (SMILES): O=C(Nc1ccc2c(/C=C/c3ccc4ccc(Cl)cc4n3)cccc2c1)c1ccccc1
InChIKey: AGHFPZUBXGYDHC-JLHYYAGUSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 434.93, ALogP 7.46, HBA 2, HBD 1, PSA 41.99, QED 0.32
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C(C)=O)CC1)CCCC3)C(=O)N2
InChIKey: NHYSPGCAHBHQND-QJOMJCCJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 525.68, ALogP 2.39, HBA 5, HBD 3, PSA 114.61, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C4CC4)cs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: CVNPFPRAINQAHI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 415.52, ALogP 5.12, HBA 6, HBD 0, PSA 57.01, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(/C=C/c3ccc4ccc(Cl)cc4n3)cccc2c1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: QOFXZNBRDPPMAB-BJMVGYQFSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 548.45, ALogP 7.38, HBA 4, HBD 2, PSA 88.16, QED 0.24
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2cccnc2)n(C)c1=O
InChIKey: YKVBFMDDXCMYHI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 350.37, ALogP 2.91, HBA 6, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccccn2)n(C)c1=O
InChIKey: CRGWLDXEAXCBBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 350.37, ALogP 2.91, HBA 6, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): Cn1ccc2cc(NC(=O)Nc3ccnc4ccccc34)ccc21
InChIKey: CXPCUCVPNUMSMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against 5-hydroxytryptamine 2B receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 316.36, ALogP 4.37, HBA 3, HBD 2, PSA 58.95, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)cc1
InChIKey: ZALNJTCOAIAQFA-RIYZIHGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 279.3, ALogP 3.2, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CCCCCCSc1nccnc1OC1CN2CCC1C2
InChIKey: CBUABSHDAKLYKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 307.46, ALogP 3.23, HBA 5, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): CNC(=O)O[C@@H]1CN2CCC1C2
InChIKey: RMGQCZQEHAVQDV-COBSHVIPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 170.21, ALogP 0.05, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): Cc1cc(/C=C/c2ccccc2)cc(C)c1O
InChIKey: PAHKYLUYTGBFNW-CMDGGOBGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 224.3, ALogP 4.18, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): CO/C1=C\C(C)=C\[C@@H](C)C(=O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)O)OC1=O
InChIKey: KVGSCPQRSTYYNA-HOFZHQQKSA-N
Target: V-type proton ATPase subunit S1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15904
Assay: Inhibition of V-ATPase-driven proton transport in membrane vesicles derived from chicken osteoclasts (cOc).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.61, ALogP 3.86, HBA 7, HBD 2, PSA 119.36, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(/C=C/c4ccc5ccc(Cl)cc5n4)cccc3c2)cc1
InChIKey: TYPYJAWFAUFRCW-DHZHZOJOSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 528.03, ALogP 7.03, HBA 4, HBD 2, PSA 88.16, QED 0.26
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=C/N(C)C)c1
InChIKey: JHYUQAGPICBQOR-UFWORHAWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 318.81, ALogP 2.75, HBA 5, HBD 2, PSA 93.42, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)c(OC)c1
InChIKey: CSHGVUBBAZPQSJ-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor (EGFR)
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.34, ALogP 2.66, HBA 6, HBD 3, PSA 111.81, QED 0.44
Compound (SMILES): CN1CCc2cc(NC(=O)Nc3ccnc4ccccc34)ccc21
InChIKey: WMXWAVIGWYRTFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against 5-hydroxytryptamine 2B receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 318.38, ALogP 3.87, HBA 3, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): Cc1cc(C)cc(COCC(N)C(c2ccccc2)c2ccccc2)c1
InChIKey: WWBFKWXDEJRSHS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 345.49, ALogP 4.98, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): NC(COCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: QIPWNEBFOZSRLS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 317.43, ALogP 4.36, HBA 2, HBD 1, PSA 35.25, QED 0.7
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PGNKBEARDDELNB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): Cc1cc(/C=C/c2ccc(C(C)C)cc2)cc(C)c1O
InChIKey: KFVHPBWFBKUXSS-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.38, ALogP 5.3, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): Cc1cc(C(=O)c2cccs2)cc(C)c1O
InChIKey: NWBATPAOQPYQNU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 232.3, ALogP 3.3, HBA 3, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): Cc1cc(/C=C/c2csc3ccccc23)cc(C)c1O
InChIKey: XMWYPAMSYUAYQL-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 280.39, ALogP 5.39, HBA 2, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): COC(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)C/C(C)=C/C=C/[C@@H]1OC
InChIKey: ITSKLXWMGLTEBT-VRQQIVQTSA-N
Target: V-type proton ATPase subunit S1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15904
Assay: Inhibition of V-ATPase-driven proton transport in membrane vesicles derived from chicken osteoclasts (cOc).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.64, ALogP 3.94, HBA 8, HBD 1, PSA 108.36, QED 0.54
Compound (SMILES): CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)O)OC1=O
InChIKey: IJPJCRAUPZATAY-MQMGXAQVSA-N
Target: V-type proton ATPase subunit S1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15904
Assay: Inhibition of V-ATPase-driven proton transport in membrane vesicles derived from chicken osteoclasts (cOc).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.63, ALogP 3.65, HBA 7, HBD 3, PSA 122.52, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCC(O)CC1)CCCC3)C(=O)N2
InChIKey: VJMLVRWRSSMUGF-QJOMJCCJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 497.66, ALogP 3.57, HBA 5, HBD 3, PSA 102.5, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCNCC1)CCCC3)C(=O)N2
InChIKey: MCXTWWUDVBGLTL-PGMHBOJBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.64, ALogP 2.13, HBA 5, HBD 4, PSA 106.33, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)cc1OC
InChIKey: SPPRJVVDZRWCNP-OQLLNIDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 368.39, ALogP 2.38, HBA 6, HBD 3, PSA 111.81, QED 0.39
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NC1CCCCC1
InChIKey: XMFXBOGXTNAKKW-XYOKQWHBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.33, ALogP 2.45, HBA 4, HBD 3, PSA 93.35, QED 0.45
Compound (SMILES): NC(COCc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1
InChIKey: UJJFHEWMBRIBGS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 351.88, ALogP 5.02, HBA 2, HBD 1, PSA 35.25, QED 0.65
Compound (SMILES): Cc1cc(/C=C/c2ccccc2Br)cc(C)c1O
InChIKey: MCMMZYHBLBVLFX-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 303.2, ALogP 4.94, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): Cc1cccc(/C=C/c2cc(C)c(O)c(C)c2)c1
InChIKey: QGWXEYXEISPVTM-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 238.33, ALogP 4.49, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2ccc3c(COc4cccc(Cl)c4)cccc3c2)cc1
InChIKey: DADLQQSQNPDMSN-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.88, ALogP 6.02, HBA 3, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCOCC1)CCCC3)C(=O)N2
InChIKey: RWXQSRKHDVYJAO-XLNRJJMWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 483.63, ALogP 3.44, HBA 5, HBD 2, PSA 91.5, QED 0.59
Compound (SMILES): CCN1C(=S)c2cccnc2Oc2cc(C)cc(C)c21
InChIKey: FPMFGCKVSAMYOU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 284.38, ALogP 4.01, HBA 3, HBD 0, PSA 25.36, QED 0.74
Compound (SMILES): Cc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)cc(Cl)n1
InChIKey: VSPVBJSAOGVXFP-STSTVOBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 692.32, ALogP 3.35, HBA 9, HBD 3, PSA 141.17, QED 0.3
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCC(O)CC1)CCCC3)C(=O)N2
InChIKey: SKMKVAWCYDFONZ-JWGURIENSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.65, ALogP 2.68, HBA 5, HBD 4, PSA 114.53, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(C#N)c(OC)nc2-c2ccc(N(C)C)cc2)cc1
InChIKey: AYNPWYKDGMIBKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.43, ALogP 4.37, HBA 5, HBD 0, PSA 58.38, QED 0.68
Compound (SMILES): Cc1ccc(C)c(/C=C/c2cc(C)c(O)c(C)c2)c1
InChIKey: HBERSQLHJGYHNJ-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 252.36, ALogP 4.8, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): CCc1ccc(/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: HENGBCIKNWALIX-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 252.36, ALogP 4.74, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CCCCCCOc1nccnc1O[C@@H]1CN2CCC1C2
InChIKey: VGZCKWSRGATAFA-ARLHGKGLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 291.4, ALogP 2.52, HBA 5, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): CCCCCCSc1cncc(OC2CN3CCC2C3)n1
InChIKey: XIPGXIZBWRPLGU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 307.46, ALogP 3.23, HBA 5, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): CCN1C(=O)c2cc(N)ccc2Oc2cccc(C)c21
InChIKey: MDUVTBXIIMXLNO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 268.32, ALogP 3.35, HBA 3, HBD 1, PSA 55.56, QED 0.81
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: IZNDRNBAQQZJSB-MHWRWJLKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 380.4, ALogP 2.3, HBA 6, HBD 3, PSA 119.65, QED 0.29
Compound (SMILES): Cc1cc(/C=C/c2ccc(F)cc2F)cc(C)c1O
InChIKey: GCBCGTILXLOIRK-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 260.28, ALogP 4.46, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): Cc1cc(/C=C/c2ccc(Cl)cc2)cc(C)c1O
InChIKey: XGJUOAWVGROTMW-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 258.75, ALogP 4.83, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): CCS(=O)(=O)O.CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)C)c1
InChIKey: QGNBJEIIRNXJON-ANVLNOONSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 319.8, ALogP 3.08, HBA 6, HBD 2, PSA 105.78, QED 0.67
Compound (SMILES): O=C(O)c1ccc(CNc2ccc3c(/C=C/c4cccc(C(F)(F)F)c4)cccc3c2)cc1
InChIKey: MSJLRXFOVGIHPD-JXMROGBWSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 447.46, ALogP 7.34, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2ccc3c(/C=C/c4cccc(C(F)(F)F)c4)cccc3c2)cc1
InChIKey: UCWOIKLFXNCPMM-BQYQJAHWSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 461.44, ALogP 6.98, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C)CC1)CCCC3)C(=O)N2
InChIKey: DHSWXTYFLRUXKS-XLNRJJMWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 497.67, ALogP 2.47, HBA 5, HBD 3, PSA 97.54, QED 0.51
Compound (SMILES): Cc1onc2c(=O)n(CCCC(=O)O)nc(-c3ccccc3)c12
InChIKey: CFEBFRMNPALBFS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.31, ALogP 2.22, HBA 6, HBD 1, PSA 98.22, QED 0.78
Compound (SMILES): O=S(=O)(Nc1ccc2c(/C=C/c3cccc(C(F)(F)F)c3)cccc2c1)C(F)(F)F
InChIKey: AODCPCXAXXTYQH-BQYQJAHWSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 445.38, ALogP 6.29, HBA 2, HBD 1, PSA 46.17, QED 0.38
Compound (SMILES): CCCCCCSc1nccnc1O[C@@H]1CN2CCC1C2
InChIKey: CBUABSHDAKLYKZ-ARLHGKGLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 307.46, ALogP 3.23, HBA 5, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): CCN1C(=O)c2cccnc2Oc2cc(C)cc(C#N)c21
InChIKey: OSNHXMBZJPUQKF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 279.3, ALogP 3.03, HBA 4, HBD 0, PSA 66.22, QED 0.8
Compound (SMILES): CCN1C(=O)c2cccnc2Oc2cc(C)cc(N)c21
InChIKey: IKITZJALQKJYEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 269.3, ALogP 2.74, HBA 4, HBD 1, PSA 68.45, QED 0.81
Compound (SMILES): CCCN1C(=O)c2ccccc2Sc2ccccc21
InChIKey: ARJSKRFEYLKXQL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 269.37, ALogP 4.21, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): COc1cc(/C=C/c2cccs2)cc(OC)c1O
InChIKey: LEEDTPQXZVRZEQ-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 262.33, ALogP 3.64, HBA 4, HBD 1, PSA 38.69, QED 0.91
Compound (SMILES): COC(=O)c1cc(C)cc2c1N(C)C(=O)c1cccnc1O2
InChIKey: MJMDFEZUPZGSHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 298.3, ALogP 2.56, HBA 5, HBD 0, PSA 68.73, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(C#N)c(O)nc2-c2ccc(N(C)C)cc2)cc1
InChIKey: ZTQCPIWXDZFSQD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cells (<50% inhibition at 100 uM)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.4, ALogP 4.07, HBA 5, HBD 1, PSA 69.38, QED 0.77
Compound (SMILES): Cc1cc(/C=C/c2ccccc2C(F)(F)F)cc(C)c1O
InChIKey: RABHBNBDWDQZMN-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 292.3, ALogP 5.2, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): COC1CC(C)CC(C)[C@@H](O)[C@@H](C)CC(C)CCCC(OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(OC)C[C@@H](C(=O)Oc3ccccc3)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIKey: AEVFOOWYAKOVOR-YEWMLHHJSA-N
Target: V-type proton ATPase subunit S1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15904
Assay: Inhibition of V-ATPase-driven proton transport in membrane vesicles derived from chicken osteoclasts (cOc).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 749.04, ALogP 7.47, HBA 10, HBD 2, PSA 129.98, QED 0.18
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: NUFNKYNBZYIQDG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.44, ALogP 3.42, HBA 7, HBD 2, PSA 124.2, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CCO)CC1)CCCC3)C(=O)N2
InChIKey: PUWQBZYOEYJCIO-CLCOLTQESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 526.7, ALogP 2.72, HBA 6, HBD 3, PSA 105.74, QED 0.43
Compound (SMILES): O=C(O)c1ccc(CNc2ccc3c(/C=C/c4ccc5ccc(Cl)cc5n4)cccc3c2)cc1
InChIKey: HIPJFHFIXBZLQS-FMIVXFBMSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 464.95, ALogP 7.52, HBA 3, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(N)=O)CCCC3)C(=O)N2
InChIKey: YAAKXNXVUNFSPT-ATVHPVEESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.53, ALogP 2.6, HBA 4, HBD 3, PSA 122.12, QED 0.61
Compound (SMILES): COc1cccc(/C=C/c2cccc3cc(NS(=O)(=O)C(F)(F)F)ccc23)c1
InChIKey: AGZGVZURSIWOCV-CMDGGOBGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 407.41, ALogP 5.28, HBA 3, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ccc2c(/C=C/c3ccc(Cl)cc3)cccc2c1)C(F)(F)F
InChIKey: PTDROOOLFCRFFH-QPJJXVBHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 411.83, ALogP 5.93, HBA 2, HBD 1, PSA 46.17, QED 0.54