lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: GMQQMSKNSNVPOW-VOTSOKGWSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.64, ALogP 4.59, HBA 6, HBD 2, PSA 105.12, QED 0.39
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIKey: KRMLZRDHQHQPJW-BQYQJAHWSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.67, ALogP 4.9, HBA 6, HBD 2, PSA 105.12, QED 0.37
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: LRZFEWAQPXYWOH-KDURUIRLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 412.58, ALogP 3.4, HBA 5, HBD 1, PSA 59.27, QED 0.82
Compound (SMILES): COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
InChIKey: IDOWTHOLJBTAFI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.31, ALogP 3.78, HBA 4, HBD 2, PSA 76.66, QED 0.9
Compound (SMILES): CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NNAIYOXJNVGUOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 401.5, ALogP 4.22, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1
InChIKey: OMVMGDVRMSCTFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 13760 nM (pChEMBL 4.860000133514404)
Descriptors: MW 435.55, ALogP 3.9, HBA 6, HBD 1, PSA 74.35, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: SOLCZUBPADGMSF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 469.94, ALogP 5.36, HBA 7, HBD 3, PSA 110.75, QED 0.32
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)no3)cc(F)cc12
InChIKey: SOONLSMFDWIFKR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor by radioligand displacement assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 566.39, ALogP 7.18, HBA 5, HBD 1, PSA 77.13, QED 0.24
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3F)C2)n1C
InChIKey: MDHNTQJUKKBCMM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 447.97, ALogP 4.33, HBA 7, HBD 0, PSA 59.98, QED 0.4
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1C(F)(F)F
InChIKey: OPTJHAAZKYNBRY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 493.56, ALogP 4.56, HBA 8, HBD 0, PSA 69.21, QED 0.34
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: HIRZFMOIKMLUHF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.53, ALogP 4.55, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1Cl
InChIKey: DHOZKKHZCBDGEK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460, ALogP 4.2, HBA 8, HBD 0, PSA 69.21, QED 0.37
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(OC(F)(F)F)c3)C2)n1C
InChIKey: MGPVNTUQZHCXQW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.53, ALogP 4.43, HBA 8, HBD 0, PSA 69.21, QED 0.35
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: CKQMTXLABQTGQB-DHZHZOJOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.31, ALogP 3.05, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Br)cc3)C2)n1C
InChIKey: TXPWWEBUZHUGQI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.43, ALogP 4.3, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1
InChIKey: AVTONHYDPSFOLQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.56, ALogP 3.54, HBA 8, HBD 0, PSA 69.21, QED 0.4
Compound (SMILES): COc1cccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c1
InChIKey: VSHFJDFDEHUHMG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.56, ALogP 3.54, HBA 8, HBD 0, PSA 69.21, QED 0.4
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3)C2)n1C
InChIKey: JASDXILVHIDXCQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 429.98, ALogP 4.19, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(Cl)c3)C2)n1C
InChIKey: LCSARSYDEHXRBQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 429.98, ALogP 4.19, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(F)cc3)C2)n1C
InChIKey: QLOCSQXNJJSRQH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 413.52, ALogP 3.67, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: OMTCUGCCALSKMD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human LAR
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 542.11, ALogP 5.97, HBA 2, HBD 3, PSA 86.63, QED 0.33
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(F)c3)C2)n1C
InChIKey: JEBLLBOUXXZBPR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.52, ALogP 3.67, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(C(F)(F)F)c3)C2)n1C
InChIKey: MLHRKLZCJRKSHO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 463.53, ALogP 4.55, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Cl)c(Cl)c5)C4)n3C)cccc2n1
InChIKey: URICTYNITRPTLS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 524.52, ALogP 6.4, HBA 6, HBD 0, PSA 46.84, QED 0.21
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(OC(F)(F)F)cc3)C2)n1C
InChIKey: SRVOWVHRVJSZKO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.53, ALogP 4.43, HBA 8, HBD 0, PSA 69.21, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)c(Cl)c3)C2)n1C
InChIKey: OTIQETSFLFLTJQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 464.42, ALogP 4.84, HBA 7, HBD 0, PSA 59.98, QED 0.37
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccccc5)C4)n3C)cccc2n1
InChIKey: HMMLWDCQIVJIHP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.63, ALogP 5.09, HBA 6, HBD 0, PSA 46.84, QED 0.29
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3F)C2)n1C
InChIKey: ZKRWPAYTJMRKLJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(C)(C)C)cc5)C4)n3C)cccc2n1
InChIKey: DRKUAUJUSZGTGW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.74, ALogP 6.39, HBA 6, HBD 0, PSA 46.84, QED 0.21
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(F)c(C(F)(F)F)c3)C2)n1C
InChIKey: BYFBIHGWAJPFIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cc(C(F)(F)F)ccc3F)C2)n1C
InChIKey: VLGWIPCXNBQWLT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)cc1
InChIKey: NKIUMOVWDJZMRB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 485.66, ALogP 5.1, HBA 7, HBD 0, PSA 56.07, QED 0.26
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(C(F)(F)F)c3F)C2)n1C
InChIKey: IHDSWPOLCNCESB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C
InChIKey: MDDQIOXYIZYHFT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Cl)cc5)C4)n3C)cccc2n1
InChIKey: AAONJNLMLWRZJE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 490.08, ALogP 5.75, HBA 6, HBD 0, PSA 46.84, QED 0.24
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(F)(F)F)cc5)C4)n3C)cccc2n1
InChIKey: AWJOAMPQOUEKCN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.63, ALogP 6.11, HBA 6, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: NWEIPABWNQPRCZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 1 hr
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 503.49, ALogP 6.07, HBA 6, HBD 3, PSA 96.24, QED 0.26
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)ccn1
InChIKey: DBHCVYPQRZQCEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 450.51, ALogP 4.41, HBA 8, HBD 3, PSA 123.64, QED 0.36
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: NHVGQRASKRTWLZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused InsR expressed in mouse BAF3 cells
Measurement: IC50 = 7631 nM (pChEMBL 5.119999885559082)
Descriptors: MW 583.58, ALogP 6.21, HBA 9, HBD 3, PSA 128.57, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCCCN(C)C)ncn3)c2)c1
InChIKey: BDUYLUFNRITWFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 548.7, ALogP 6.18, HBA 8, HBD 3, PSA 100, QED 0.17
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: MFMWEMNCORMIPH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused InsR expressed in mouse BAF3 cells
Measurement: IC50 = 2263 nM (pChEMBL 5.639999866485596)
Descriptors: MW 576.75, ALogP 6.96, HBA 8, HBD 3, PSA 100, QED 0.13
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCN4CCN(C)CC4)ncn3)c2)c1
InChIKey: BLOGCIUNNJYXBR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused InsR expressed in mouse BAF3 cells
Measurement: IC50 = 3486 nM (pChEMBL 5.460000038146973)
Descriptors: MW 575.72, ALogP 5.09, HBA 9, HBD 3, PSA 103.24, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCCN4CCN(C)CC4)ncn3)c2)c1
InChIKey: QXIYOGPRUCDNIQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused InsR expressed in mouse BAF3 cells
Measurement: IC50 = 3194 nM (pChEMBL 5.5)
Descriptors: MW 589.75, ALogP 5.48, HBA 9, HBD 3, PSA 103.24, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCCN(C)C)ncn1
InChIKey: RCFMYOVNMVCRHQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused InsR expressed in mouse BAF3 cells
Measurement: IC50 = 1221 nM (pChEMBL 5.909999847412109)
Descriptors: MW 602.67, ALogP 6.89, HBA 8, HBD 3, PSA 100, QED 0.14
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: NITOVUIHLVISSN-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused InsR expressed in mouse BAF3 cells
Measurement: IC50 = 1808 nM (pChEMBL 5.739999771118164)
Descriptors: MW 630.72, ALogP 7.67, HBA 8, HBD 3, PSA 100, QED 0.11
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCN(C)CC2)ncn1
InChIKey: VKGKEHUDLZDBMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR expressed in mouse BAF3 cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 629.69, ALogP 5.8, HBA 9, HBD 3, PSA 103.24, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN2CCN(C)CC2)ncn1
InChIKey: YGTYIGUWQYTZMS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused InsR expressed in mouse BAF3 cells
Measurement: IC50 = 1856 nM (pChEMBL 5.730000019073486)
Descriptors: MW 643.72, ALogP 6.19, HBA 9, HBD 3, PSA 103.24, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCC#N)ncn1
InChIKey: YXYHBHJWEGGSMU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused InsR expressed in mouse BAF3 cells
Measurement: IC50 = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 556.55, ALogP 6.46, HBA 8, HBD 3, PSA 120.55, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1ncnc(N)c1C
InChIKey: QQWZHMYUROBWLF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused InsR expressed in mouse BAF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.52, ALogP 6.03, HBA 7, HBD 3, PSA 110.75, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1ncnc(NCCCN2CCN(C)CC2)n1
InChIKey: BCNXUFFSRWFFQA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused InsR expressed in mouse BAF3 cells
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 644.71, ALogP 5.58, HBA 10, HBD 3, PSA 116.13, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: FSKFPVLPFLJRQB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl
InChIKey: GTTBEUCJPZQMDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R mutant by discoverX kinome scan assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): Cc1cc(C)cc(OCC2CNC(=O)O2)c1
InChIKey: IMWZZHHPURKASS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.26, ALogP 1.79, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCOC(=O)NNc1nncc2ccccc12
InChIKey: WGZDBVOTUVNQFP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 232.24, ALogP 1.7, HBA 5, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: LYKXFKUSOXETGV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.6, ALogP 4.79, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: GMQQMSKNSNVPOW-VOTSOKGWSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 512.64, ALogP 4.59, HBA 6, HBD 2, PSA 105.12, QED 0.39
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIKey: KRMLZRDHQHQPJW-BQYQJAHWSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.67, ALogP 4.9, HBA 6, HBD 2, PSA 105.12, QED 0.37
Compound (SMILES): COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
InChIKey: IDOWTHOLJBTAFI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.31, ALogP 3.78, HBA 4, HBD 2, PSA 76.66, QED 0.9
Compound (SMILES): CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NNAIYOXJNVGUOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.5, ALogP 4.22, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: SOLCZUBPADGMSF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR expressed in mouse BAF3 cells
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 469.94, ALogP 5.36, HBA 7, HBD 3, PSA 110.75, QED 0.32
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3F)C2)n1C
InChIKey: MDHNTQJUKKBCMM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.97, ALogP 4.33, HBA 7, HBD 0, PSA 59.98, QED 0.4
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: HIRZFMOIKMLUHF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.53, ALogP 4.55, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1Cl
InChIKey: DHOZKKHZCBDGEK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 460, ALogP 4.2, HBA 8, HBD 0, PSA 69.21, QED 0.37
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(OC(F)(F)F)c3)C2)n1C
InChIKey: MGPVNTUQZHCXQW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 479.53, ALogP 4.43, HBA 8, HBD 0, PSA 69.21, QED 0.35
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: CKQMTXLABQTGQB-DHZHZOJOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 297.31, ALogP 3.05, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Br)cc3)C2)n1C
InChIKey: TXPWWEBUZHUGQI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 474.43, ALogP 4.3, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1
InChIKey: AVTONHYDPSFOLQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.56, ALogP 3.54, HBA 8, HBD 0, PSA 69.21, QED 0.4
Compound (SMILES): COc1cccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c1
InChIKey: VSHFJDFDEHUHMG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 425.56, ALogP 3.54, HBA 8, HBD 0, PSA 69.21, QED 0.4
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3)C2)n1C
InChIKey: JASDXILVHIDXCQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 429.98, ALogP 4.19, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(Cl)c3)C2)n1C
InChIKey: LCSARSYDEHXRBQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.98, ALogP 4.19, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(F)cc3)C2)n1C
InChIKey: QLOCSQXNJJSRQH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.52, ALogP 3.67, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: OMTCUGCCALSKMD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human HCPTPA
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 542.11, ALogP 5.97, HBA 2, HBD 3, PSA 86.63, QED 0.33
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Cl)c(Cl)c5)C4)n3C)cccc2n1
InChIKey: URICTYNITRPTLS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 524.52, ALogP 6.4, HBA 6, HBD 0, PSA 46.84, QED 0.21
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(OC(F)(F)F)cc3)C2)n1C
InChIKey: SRVOWVHRVJSZKO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 479.53, ALogP 4.43, HBA 8, HBD 0, PSA 69.21, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)c(Cl)c3)C2)n1C
InChIKey: OTIQETSFLFLTJQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 464.42, ALogP 4.84, HBA 7, HBD 0, PSA 59.98, QED 0.37
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccccc5)C4)n3C)cccc2n1
InChIKey: HMMLWDCQIVJIHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 455.63, ALogP 5.09, HBA 6, HBD 0, PSA 46.84, QED 0.29
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3F)C2)n1C
InChIKey: ZKRWPAYTJMRKLJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(C)(C)C)cc5)C4)n3C)cccc2n1
InChIKey: DRKUAUJUSZGTGW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.74, ALogP 6.39, HBA 6, HBD 0, PSA 46.84, QED 0.21
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(F)c(C(F)(F)F)c3)C2)n1C
InChIKey: BYFBIHGWAJPFIB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cc(C(F)(F)F)ccc3F)C2)n1C
InChIKey: VLGWIPCXNBQWLT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)cc1
InChIKey: NKIUMOVWDJZMRB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 485.66, ALogP 5.1, HBA 7, HBD 0, PSA 56.07, QED 0.26
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(C(F)(F)F)c3F)C2)n1C
InChIKey: IHDSWPOLCNCESB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C
InChIKey: MDDQIOXYIZYHFT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Cl)cc5)C4)n3C)cccc2n1
InChIKey: AAONJNLMLWRZJE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 490.08, ALogP 5.75, HBA 6, HBD 0, PSA 46.84, QED 0.24
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(F)(F)F)cc5)C4)n3C)cccc2n1
InChIKey: AWJOAMPQOUEKCN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.63, ALogP 6.11, HBA 6, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: NWEIPABWNQPRCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk after 1 hr
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 503.49, ALogP 6.07, HBA 6, HBD 3, PSA 96.24, QED 0.26
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCCN(C)C)ncn1
InChIKey: RCFMYOVNMVCRHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 602.67, ALogP 6.89, HBA 8, HBD 3, PSA 100, QED 0.14
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: NITOVUIHLVISSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 630.72, ALogP 7.67, HBA 8, HBD 3, PSA 100, QED 0.11
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCN(C)CC2)ncn1
InChIKey: VKGKEHUDLZDBMP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused InsR expressed in mouse BAF3 cells
Measurement: IC50 = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 629.69, ALogP 5.8, HBA 9, HBD 3, PSA 103.24, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN2CCN(C)CC2)ncn1
InChIKey: YGTYIGUWQYTZMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 643.72, ALogP 6.19, HBA 9, HBD 3, PSA 103.24, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1ncnc(N)c1C
InChIKey: QQWZHMYUROBWLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 517.52, ALogP 6.03, HBA 7, HBD 3, PSA 110.75, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: FSKFPVLPFLJRQB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cc1cc(C)cc(OCC2CNC(=O)O2)c1
InChIKey: IMWZZHHPURKASS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.26, ALogP 1.79, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCOC(=O)NNc1nncc2ccccc12
InChIKey: WGZDBVOTUVNQFP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.24, ALogP 1.7, HBA 5, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: LYKXFKUSOXETGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 334.6, ALogP 4.79, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: GMQQMSKNSNVPOW-VOTSOKGWSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN A
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 512.64, ALogP 4.59, HBA 6, HBD 2, PSA 105.12, QED 0.39
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIKey: KRMLZRDHQHQPJW-BQYQJAHWSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.67, ALogP 4.9, HBA 6, HBD 2, PSA 105.12, QED 0.37
Compound (SMILES): CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NNAIYOXJNVGUOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.5, ALogP 4.22, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-UHFFFAOYSA-N
Target: Epoxide hydrolase B (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95276
Assay: Inhibition of Mycobacterium tuberculosis recombinant EphB expressed in Escherichia coli BL21 using CMNPC as substrate after 30 mins by fluorescent assay relative to control
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: SOLCZUBPADGMSF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused InsR expressed in mouse BAF3 cells
Measurement: IC50 = 1988 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.94, ALogP 5.36, HBA 7, HBD 3, PSA 110.75, QED 0.32
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cn4c(=S)[nH]c5ccc(N6CCOCC6)cc5c4=O)cc3)CC2)c1
InChIKey: QLKQEXCDZHXQOC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 569.73, ALogP 4.52, HBA 7, HBD 1, PSA 73.81, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CNC(=O)c2ccco2)cc1
InChIKey: HOZJTTHFRIXUOU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 316.31, ALogP 1.82, HBA 5, HBD 2, PSA 97.64, QED 0.79
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCc4ccc5c(c4)OCO5)nc(C)c3c2C)cc1
InChIKey: FKCNXQOAOGCNCJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.51, ALogP 3.11, HBA 8, HBD 1, PSA 100.27, QED 0.49
Compound (SMILES): Cn1nnnc1SCc1nnc(-c2ccccc2Br)o1
InChIKey: ASKXPBCKYIXPAX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.21, ALogP 2.31, HBA 8, HBD 0, PSA 82.52, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(Cl)c(Cl)[nH]c(=O)c2=O)cc1
InChIKey: QHEAMMAWYIVSEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.1, ALogP 2.14, HBA 3, HBD 1, PSA 54.86, QED 0.81
Compound (SMILES): CCOC(=O)C1CCc2nc3ccccc3c(=O)n21
InChIKey: JFMRKAAYWJBOST-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.28, ALogP 1.45, HBA 5, HBD 0, PSA 61.19, QED 0.76
Compound (SMILES): C=CCn1nnnc1SCC(=O)Nc1ccc(OC)cc1
InChIKey: DPRQOMZICBAIMF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.36, ALogP 1.6, HBA 7, HBD 1, PSA 81.93, QED 0.62